************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.35000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.391745 0.000000 1.000000 0.000000 IC 19.391745 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26061.55 MHz ( 0.869320 cm-1) @ Nuclear repulsion energy : 30.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.385499 -1.779386 -0.793208 Huckel EHT eigenvalues for symmetry : 2 -0.798092 Huckel EHT eigenvalues for symmetry : 3 -0.798092 Huckel EHT eigenvalues for symmetry : 5 -26.385199 -1.458405 -0.568703 Huckel EHT eigenvalues for symmetry : 6 -0.661908 Huckel EHT eigenvalues for symmetry : 7 -0.661908 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.598745999 1.66D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004529 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.679848489 3.03D-01 -8.11D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999876 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.684003339 7.96D-02 -4.15D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001871 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.684448527 2.60D-02 -4.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001120 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.684487327 3.75D-03 -3.88D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001316 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.684488066 1.91D-04 -7.39D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001293 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.684488068 9.62D-06 -1.84D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001294 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.684488068 1.03D-06 -4.66D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001294 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.684488068 2.71D-07 -2.84D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.684488067741 2.71D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.43497224 -1.75965450 -0.73818786 1.49057914 1.73894346 3.47105798 3.87872645 7.53598922 2 B3u -0.80329266 1.30640610 3.68801397 3 B2u -0.80329266 1.30640610 3.68801397 4 B1g 3.87872645 5 B1u -26.43473363 -1.50385835 0.08329099 1.34781240 2.15052909 3.92540156 4.94863229 7.94659402 6 B2g -0.66578296 1.49681995 4.14024968 7 B3g -0.66578296 1.49681995 4.14024968 8 Au 3.92540156 E(LUMO) : 0.08329099 au (symmetry 5) - E(HOMO) : -0.66578296 au (symmetry 6) ------------------------------------------ gap : 0.74907395 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.684488067741 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -228.684488067741 @ Final gradient norm: 0.000000271034 Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7073 -0.0021 0.0069 -0.3128 0.2061 0.0273 -0.0000 2 F :s 0.0019 0.6650 0.1819 -1.3886 0.9423 0.2284 -0.0000 3 F :s -0.0002 -0.0229 0.0384 1.8178 -1.0100 -0.0691 0.0000 4 F :pz -0.0010 -0.0917 0.6402 -0.5121 -0.8943 -0.1431 0.0000 5 F :pz 0.0007 0.0108 0.0029 0.6607 0.9663 0.0894 -0.0000 6 F :dxx -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 -0.3531 7 F :dyy -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 0.3531 8 F :dzz -0.0006 0.0070 -0.0175 -0.0750 0.0965 -0.4241 -0.0000 Orbital 8 1 F :s 0.3836 2 F :s 2.8324 3 F :s -0.8714 4 F :pz 0.0517 5 F :pz -0.0405 6 F :dxx -0.5853 7 F :dyy -0.5853 8 F :dzz -0.5375 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6825 -0.9473 -0.0383 2 F :px -0.0104 1.0807 0.0850 3 F :dxz -0.0105 -0.0143 0.6990 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6825 -0.9473 -0.0383 2 F :py -0.0104 1.0807 0.0850 3 F :dyz -0.0105 -0.0143 0.6990 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7062 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0022 -0.0026 -0.0862 0.4963 -0.0000 -0.2162 2 F :s 0.0021 0.7337 -0.2204 -0.4960 1.9360 -0.0000 -0.7916 3 F :s -0.0013 0.0154 -0.1445 0.2352 -3.1657 0.0000 1.3921 4 F :pz -0.0008 0.0827 0.7267 -0.8667 -0.2919 -0.0000 0.1110 5 F :pz 0.0012 -0.0193 0.2214 1.4296 1.1596 0.0000 -0.7207 6 F :dxx -0.0003 -0.0001 -0.0014 -0.0232 0.0760 0.3540 -0.2457 7 F :dyy -0.0003 -0.0001 -0.0014 -0.0232 0.0760 -0.3540 -0.2457 8 F :dzz -0.0006 -0.0030 0.0067 -0.0257 0.1517 0.0000 0.4316 Orbital 8 1 F :s 0.3026 2 F :s 2.6006 3 F :s -0.1692 4 F :pz 0.0497 5 F :pz -0.3815 6 F :dxx -0.6201 7 F :dyy -0.6201 8 F :dzz -0.5521 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7434 -0.9213 0.0894 2 F :px 0.0036 1.3208 -0.1759 3 F :dxz -0.0005 0.0318 0.7199 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7434 -0.9213 0.0894 2 F :py 0.0036 1.3208 -0.1759 3 F :dyz -0.0005 0.0318 0.7199 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7080 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:02:27 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4350 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4347 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0850831203242137 Iter. 1: Coupled cluster CC2 energy : -199.0851116566709607 Iter. 2: Coupled cluster CC2 energy : -199.0899938252071308 Iter. 3: Coupled cluster CC2 energy : -199.0907989383953520 Iter. 4: Coupled cluster CC2 energy : -199.0907933086160710 Iter. 5: Coupled cluster CC2 energy : -199.0907945887440746 Iter. 6: Coupled cluster CC2 energy : -199.0907952921610047 Iter. 7: Coupled cluster CC2 energy : -199.0907954155662480 Iter. 8: Coupled cluster CC2 energy : -199.0907953683201583 Iter. 9: Coupled cluster CC2 energy : -199.0907953674969235 CC2 energy converged to within 0.10D-07 is -199.090795367497 Final 2-norm of the CC vector function: 2.32938298D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total MP2 energy: -199.0850831203 Total CC2 energy: -199.0907953675 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.415 Start vector guessed from diagonal ... selected element no.619 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0045625589 27.3355377537 2 1.4946512579 40.6715296382 3 1.4968890963 40.7324243194 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.086232808579240 @@ 1 2 -197.596144109614130 @@ 1 3 -197.593906271187450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.3355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1187 % Double Excitation Contribution : 8.8813 % ||T1||/||T2|| : 3.2031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.949320 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.158344 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.185410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7629 % Double Excitation Contribution : 93.2371 % ||T1||/||T2|| : 0.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.179921 | | 7 7 | 1 1 | 23 | | -0.179921 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.681936 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.681936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.052011 Printed all double excitations greater than 0.193119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1579 % Double Excitation Contribution : 89.8421 % ||T1||/||T2|| : 0.3362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.162981 | | 3 3 | 1 1 | 13 | | -0.162981 | | 6 6 | 1 1 | 21 | | 0.142732 | | 7 7 | 1 1 | 23 | | 0.142732 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661775 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.063743 Printed all double excitations greater than 0.189570 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9079107637 24.7055086208 2 1.3767726306 37.4638890211 3 1.4553212760 39.6013063898 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.182884603747084 @@ 1 2 -197.714022736892019 @@ 1 3 -197.635474091509167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9070 % Double Excitation Contribution (+/-): 0.2199 % / 0.8731 % ||T1||/||T2|| : 9.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.986585 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.050702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6122 % Double Excitation Contribution (+/-): 0.1421 % / 0.2457 % ||T1||/||T2|| : 16.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.580890 | | 3 3 | 1 1 | 13 | | 0.580890 | | 6 6 | 1 1 | 21 | | 0.378848 | | 7 7 | 1 1 | 23 | | 0.378848 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.019534 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.019534 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.025963 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.025963 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.013841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199612 Printed all double excitations greater than 0.012454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2158 % Double Excitation Contribution (+/-): 0.2880 % / 0.4962 % ||T1||/||T2|| : 11.2478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.637920 | | 3 3 | 1 1 | 13 | | -0.637920 | | 6 6 | 1 1 | 21 | | 0.298329 | | 7 7 | 1 1 | 23 | | -0.298329 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.031379 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.031379 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035557 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.035557 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017711 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697141418 4.6181567177 2 1.4089008219 38.3381415794 3 1.6101750249 43.8150912471 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.921081225721707 @@ 2 2 -197.681894545561534 @@ 2 3 -197.480620342623155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7861 % Double Excitation Contribution : 4.2139 % ||T1||/||T2|| : 4.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.974942 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046266 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.043982 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5693 % Double Excitation Contribution : 6.4307 % ||T1||/||T2|| : 3.8145 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 | 14 | | 0.960955 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.075824 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.125051 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.106759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193462 Printed all double excitations greater than 0.050718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1693 % Double Excitation Contribution : 3.8307 % ||T1||/||T2|| : 5.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.979444 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.099907 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.113525 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.057919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039144 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206366807 3.2826910682 2 1.3787712765 37.5182749432 3 1.5880753708 43.2137290683 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.970158686803217 @@ 2 2 -197.712024090971852 @@ 2 3 -197.502719996731258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2394 % / 0.8724 % ||T1||/||T2|| : 9.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.989533 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021704 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027302 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021708 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.063383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.6478 % / 1.3340 % ||T1||/||T2|| : 7.0328 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 | 14 | | 0.964356 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.028782 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035218 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.056367 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.055970 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.045627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.2446 % / 0.7740 % ||T1||/||T2|| : 9.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.974229 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022080 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023321 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.049224 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.026472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697141418 4.6181567177 2 1.4089008219 38.3381415794 3 1.6101750249 43.8150912471 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.921081225721707 @@ 3 2 -197.681894545561505 @@ 3 3 -197.480620342623155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7861 % Double Excitation Contribution : 4.2139 % ||T1||/||T2|| : 4.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.974942 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043982 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151328 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195741 Printed all double excitations greater than 0.041055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5693 % Double Excitation Contribution : 6.4307 % ||T1||/||T2|| : 3.8145 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 | 15 | | 0.960955 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.125051 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.075824 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.106759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193462 Printed all double excitations greater than 0.050718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1693 % Double Excitation Contribution : 3.8307 % ||T1||/||T2|| : 5.0105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.979444 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.113525 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.099907 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.057919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039144 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1206366807 3.2826910682 2 1.3787712765 37.5182749432 3 1.5880753708 43.2137290683 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.970158686803217 @@ 3 2 -197.712024090971852 @@ 3 3 -197.502719996731230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8883 % Double Excitation Contribution (+/-): 0.2394 % / 0.8724 % ||T1||/||T2|| : 9.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.989533 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021704 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021708 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.063383 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0183 % Double Excitation Contribution (+/-): 0.6478 % / 1.3340 % ||T1||/||T2|| : 7.0328 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 | 15 | | 0.964356 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.028782 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.056367 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.055970 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035218 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.045627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9814 % Double Excitation Contribution (+/-): 0.2446 % / 0.7740 % ||T1||/||T2|| : 9.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.974229 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022080 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.049224 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023321 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.026472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4946512543 40.6715295418 2 1.5043991235 40.9367825546 3 1.5133524726 41.1804155759 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.596144113155304 @@ 4 2 -197.586396244000298 @@ 4 3 -197.577442894936695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.6715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5038 % Double Excitation Contribution : 96.4962 % ||T1||/||T2|| : 0.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.129504 | | 7 6 | 1 1 | 8 | | 0.129502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.981685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.037437 Printed all double excitations greater than 0.196465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8290 % Double Excitation Contribution : 4.1710 % ||T1||/||T2|| : 4.7932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.681418 | | 3 2 | 1 1 | 3 | | 0.681331 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.051622 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.051629 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.103779 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.103792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195785 Printed all double excitations greater than 0.040846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0378 % Double Excitation Contribution : 5.9622 % ||T1||/||T2|| : 3.9715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.685325 | | 3 2 | 1 1 | 3 | | 0.685255 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.058080 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.066038 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.066037 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.117738 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.117739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.193946 Printed all double excitations greater than 0.048835 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4553234792 39.6013663423 2 1.4938579304 40.6499421006 3 1.5048893999 40.9501236540 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.635471888297587 @@ 4 2 -197.596937437046961 @@ 4 3 -197.585905967601747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2157 % Double Excitation Contribution (+/-): 0.2881 % / 0.4962 % ||T1||/||T2|| : 11.2475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.637926 | | 3 2 | 1 1 | 3 | | 0.637930 | | 6 7 | 1 1 | 10 | | 0.298314 | | 7 6 | 1 1 | 8 | | 0.298311 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.031383 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.031383 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035560 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199214 Printed all double excitations greater than 0.017712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4101 % Double Excitation Contribution (+/-): 0.0204 % / 68.5695 % ||T1||/||T2|| : 0.6767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.285992 | | 3 2 | 1 1 | 3 | | 0.285993 | | 6 7 | 1 1 | 10 | | -0.274046 | | 7 6 | 1 1 | 8 | | 0.274040 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.827550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.112089 Printed all double excitations greater than 0.165638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2563 % Double Excitation Contribution (+/-): 0.8083 % / 2.9355 % ||T1||/||T2|| : 5.0706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.689187 | | 3 2 | 1 1 | 3 | | 0.689178 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.050026 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050022 | | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.128571 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.055274 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.055269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038697 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.714 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5906388979 16.0721019792 2 1.2198601559 33.1940833852 3 1.3887335962 37.7893634507 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.500156469630667 @@ 5 2 -197.870935211574903 @@ 5 3 -197.702061771326697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1441 % Double Excitation Contribution : 2.8559 % ||T1||/||T2|| : 5.8322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.957068 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.047944 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.096374 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.044640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197123 Printed all double excitations greater than 0.033799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8055 % Double Excitation Contribution : 11.1945 % ||T1||/||T2|| : 2.8166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.913315 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.243921 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.112415 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.112415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.188473 Printed all double excitations greater than 0.066916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution : 4.6567 % ||T1||/||T2|| : 4.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.689608 | | 3 7 | 1 1 | 24 | | 0.689608 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.096750 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.096750 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.065526 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.065526 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047694 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497315275 6.7955405450 2 1.1261587893 30.6443394980 3 1.2880813300 35.0504759655 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.841063839964306 @@ 5 2 -197.964636578163379 @@ 5 3 -197.802714037453967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6112 % Double Excitation Contribution (+/-): 0.1006 % / 0.2881 % ||T1||/||T2|| : 16.0065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.992034 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.016662 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.012471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8710 % Double Excitation Contribution (+/-): 0.2094 % / 0.9195 % ||T1||/||T2|| : 9.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.974681 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.053287 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024612 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9487 % Double Excitation Contribution (+/-): 0.4272 % / 0.6242 % ||T1||/||T2|| : 9.7014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.665846 | | 3 7 | 1 1 | 24 | | 0.665846 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.038690 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.038690 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022285 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022285 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.031933 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.031933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020507 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934147209 7.9842207024 2 1.5102204471 41.0951888269 3 1.5562713878 42.3482986694 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.797380646627147 @@ 6 2 -197.580574920430195 @@ 6 3 -197.534523979659696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3767 % Double Excitation Contribution : 5.6233 % ||T1||/||T2|| : 4.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.968052 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.185524 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056410 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8666 % Double Excitation Contribution : 32.1334 % ||T1||/||T2|| : 1.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.335748 | | 1 6 | 2 1 | 15 | | 0.338622 | | 5 2 | 2 1 | 6 | | 0.668277 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.551881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.164762 Printed all double excitations greater than 0.113373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9168 % Double Excitation Contribution : 27.0832 % ||T1||/||T2|| : 1.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.407147 | | 1 6 | 2 1 | 15 | | -0.253877 | | 5 2 | 2 1 | 6 | | 0.693490 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.414871 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.205798 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.143289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.170783 Printed all double excitations greater than 0.104083 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2568570692 6.9894363984 2 1.4713033308 40.0362002240 3 1.5336634355 41.7331049923 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.833938298247404 @@ 6 2 -197.619492036690872 @@ 6 3 -197.557131931990853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6893 % Double Excitation Contribution (+/-): 0.2347 % / 1.0760 % ||T1||/||T2|| : 8.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.988771 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.075433 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028163 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6130 % Double Excitation Contribution (+/-): 0.1472 % / 4.2397 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.605358 | | 1 6 | 2 1 | 15 | | 0.251124 | | 5 2 | 2 1 | 6 | | 0.718341 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9321 % Double Excitation Contribution (+/-): 0.3202 % / 25.7477 % ||T1||/||T2|| : 1.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.547647 | | 1 6 | 2 1 | 15 | | 0.588539 | | 5 2 | 2 1 | 6 | | -0.199587 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.501901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.171968 Printed all double excitations greater than 0.102114 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2934147209 7.9842207024 2 1.5102204471 41.0951888269 3 1.5562713878 42.3482986694 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.797380646627147 @@ 7 2 -197.580574920430195 @@ 7 3 -197.534523979659724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3767 % Double Excitation Contribution : 5.6233 % ||T1||/||T2|| : 4.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.968052 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.185524 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056410 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.194295 Printed all double excitations greater than 0.047427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8666 % Double Excitation Contribution : 32.1334 % ||T1||/||T2|| : 1.4533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.335748 | | 1 7 | 2 1 | 16 | | 0.338622 | | 5 3 | 2 1 | 7 | | 0.668277 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.551881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.164762 Printed all double excitations greater than 0.113373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9168 % Double Excitation Contribution : 27.0832 % ||T1||/||T2|| : 1.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.407147 | | 1 7 | 2 1 | 16 | | -0.253877 | | 5 3 | 2 1 | 7 | | 0.693490 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.143289 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.414871 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.205798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.170783 Printed all double excitations greater than 0.104083 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2568570692 6.9894363984 2 1.4713033308 40.0362002240 3 1.5336634355 41.7331049923 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.833938298247404 @@ 7 2 -197.619492036690872 @@ 7 3 -197.557131931990853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6893 % Double Excitation Contribution (+/-): 0.2347 % / 1.0760 % ||T1||/||T2|| : 8.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.988771 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.075433 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028163 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.0362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6130 % Double Excitation Contribution (+/-): 0.1472 % / 4.2397 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.605358 | | 1 7 | 2 1 | 16 | | 0.251124 | | 5 3 | 2 1 | 7 | | 0.718341 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9321 % Double Excitation Contribution (+/-): 0.3202 % / 25.7477 % ||T1||/||T2|| : 1.6841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.547647 | | 1 7 | 2 1 | 16 | | 0.588539 | | 5 3 | 2 1 | 7 | | -0.199587 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.501901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.171968 Printed all double excitations greater than 0.102114 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no. 8 3 1.63376697D+00 1.08095903D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.38167814 2 1.38890058 3 1.63376697 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 1.080959D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3815892291 37.5949553347 2 1.3887338901 37.7893714489 3 1.6337450137 44.4564632695 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.709206138350169 @@ 8 2 -197.702061477395972 @@ 8 3 -197.457050353774463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6429 % Double Excitation Contribution : 4.3571 % ||T1||/||T2|| : 4.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.689803 | | 3 6 | 1 1 | 8 | | 0.689844 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.063202 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.094798 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.094793 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.063205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3433 % Double Excitation Contribution : 4.6567 % ||T1||/||T2|| : 4.5249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.689543 | | 3 6 | 1 1 | 8 | | 0.689672 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.065522 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096756 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.096741 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0670 % Double Excitation Contribution : 96.9330 % ||T1||/||T2|| : 0.1779 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 | 5 | | 0.120875 | | 7 2 | 1 1 | 3 | | -0.119812 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.692559 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.035025 Printed all double excitations greater than 0.196909 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3440475895 36.5733953548 2 1.3819779818 37.6055338326 3 1.6320785764 44.4111172027 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.746747777980460 @@ 8 2 -197.708817385691020 @@ 8 3 -197.458716791119485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5185 % Double Excitation Contribution (+/-): 0.5949 % / 0.8866 % ||T1||/||T2|| : 8.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.693358 | | 3 6 | 1 1 | 8 | | 0.693352 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025907 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026942 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.043437 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.043438 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.025907 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.026941 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.040013 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.040014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1065 % Double Excitation Contribution (+/-): 0.7540 % / 1.1395 % ||T1||/||T2|| : 7.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.698595 | | 3 6 | 1 1 | 8 | | 0.698606 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.030517 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.031961 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047977 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.047978 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.030518 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031961 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.044326 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.044327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.4111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0208 % Double Excitation Contribution (+/-): 0.2650 % / 75.7143 % ||T1||/||T2|| : 0.5623 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 | 5 | | -0.346150 | | 7 2 | 1 1 | 3 | | -0.346187 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.613814 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.613748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.098022 Printed all double excitations greater than 0.174332 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0907953674969235 Iter. 1: Coupled cluster CCSD energy : -199.0830765275704834 Iter. 2: Coupled cluster CCSD energy : -199.0913497812911146 Iter. 3: Coupled cluster CCSD energy : -199.0931377662934096 Iter. 4: Coupled cluster CCSD energy : -199.0934155067827476 Iter. 5: Coupled cluster CCSD energy : -199.0934585509094745 Iter. 6: Coupled cluster CCSD energy : -199.0934170518434883 Iter. 7: Coupled cluster CCSD energy : -199.0934228652710374 Iter. 8: Coupled cluster CCSD energy : -199.0934201918568931 Iter. 9: Coupled cluster CCSD energy : -199.0934199176715538 Iter. 10: Coupled cluster CCSD energy : -199.0934198041529157 Iter. 11: Coupled cluster CCSD energy : -199.0934197769942955 Iter. 12: Coupled cluster CCSD energy : -199.0934197695547425 CCSD energy converged to within 0.10D-07 is -199.093419769555 Final 2-norm of the CC vector function: 5.29516161D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0907953675 Total CCSD energy: -199.0934197696 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4409437417 11.9986895709 2 0.4475116161 12.1774105238 3 0.8655741363 23.5534703850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.652476027837110 @@ 1 2 -198.645908153467303 @@ 1 3 -198.227845633255328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0729 % Double Excitation Contribution : 99.9271 % ||T1||/||T2|| : 0.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.008022 | | 3 3 | 1 1 | 13 | | 0.008022 | | 6 6 | 1 1 | 21 | | 0.015748 | | 6 6 | 2 1 | 22 | | 0.006537 | | 7 7 | 1 1 | 23 | | -0.015748 | | 7 7 | 2 1 | 24 | | -0.006537 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.607553 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.607553 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.343334 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.343334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.005402 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3182 % Double Excitation Contribution : 99.6818 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.048846 | | 6 6 | 1 1 | 21 | | 0.015826 | | 7 7 | 1 1 | 23 | | 0.015826 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598674 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598674 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355816 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.011281 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1331 % Double Excitation Contribution : 50.8669 % ||T1||/||T2|| : 0.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.691385 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.615364 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.186723 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.186723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.140190 Printed all double excitations greater than 0.142642 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8989353037 24.4612739277 2 1.3670619743 37.1996486203 3 1.4488022347 39.4239142539 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.194484465899649 @@ 1 2 -197.726357795298441 @@ 1 3 -197.644617534808560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4418 % Double Excitation Contribution (+/-): 0.1452 % / 1.4129 % ||T1||/||T2|| : 7.9485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.984028 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.075439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3231 % Double Excitation Contribution (+/-): 0.1049 % / 0.5720 % ||T1||/||T2|| : 12.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.564420 | | 3 3 | 1 1 | 13 | | 0.564420 | | 6 6 | 1 1 | 21 | | 0.401213 | | 7 7 | 1 1 | 23 | | 0.401213 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028232 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.028232 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028839 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028839 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.017426 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.017426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1431 % Double Excitation Contribution (+/-): 0.1123 % / 0.7446 % ||T1||/||T2|| : 10.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.601921 | | 3 3 | 1 1 | 13 | | -0.601921 | | 6 6 | 1 1 | 21 | | 0.365059 | | 7 7 | 1 1 | 23 | | -0.365059 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.018599 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031230 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.018599 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.031230 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.034625 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.034625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018514 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638653458 4.4590028829 2 0.8995657152 24.4784282977 3 1.3390512509 36.4374380653 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.929554423768082 @@ 2 2 -198.193854054379756 @@ 2 3 -197.754368518646487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7239 % Double Excitation Contribution : 7.2761 % ||T1||/||T2|| : 3.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.959201 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.231225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192587 Printed all double excitations greater than 0.053948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0977 % Double Excitation Contribution : 93.9023 % ||T1||/||T2|| : 0.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.081807 | | 5 6 | 1 1 | 13 | | 0.222575 | | 5 6 | 2 1 | 14 | | -0.053342 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.209046 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.049387 Printed all double excitations greater than 0.193806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.076202 | | 5 6 | 1 1 | 13 | | -0.055039 | | 5 6 | 2 1 | 14 | | -0.089802 | | 5 6 | 3 1 | 15 | | -0.049662 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814731 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.507690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177864556 3.2051324983 2 0.8413318566 22.8938043985 3 1.2647309344 34.4150793787 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.975633313946872 @@ 2 2 -198.252087912937355 @@ 2 3 -197.828688835135921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4815 % Double Excitation Contribution (+/-): 0.1431 % / 1.3754 % ||T1||/||T2|| : 8.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.987269 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029123 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.091745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6253 % Double Excitation Contribution (+/-): 1.6068 % / 84.7679 % ||T1||/||T2|| : 0.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.162863 | | 5 6 | 1 1 | 13 | | 0.309679 | | 5 6 | 2 1 | 14 | | -0.086674 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.888755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.073825 Printed all double excitations greater than 0.185876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0359 % Double Excitation Contribution (+/-): 0.6809 % / 95.2833 % ||T1||/||T2|| : 0.2051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.104831 | | 5 6 | 1 1 | 13 | | -0.096816 | | 5 6 | 2 1 | 14 | | -0.090667 | | 5 6 | 3 1 | 15 | | -0.092193 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.888638 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.348373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.040179 Printed all double excitations greater than 0.195923 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1638653458 4.4590028829 2 0.8995657152 24.4784282977 3 1.3390512509 36.4374380653 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.929554423768082 @@ 3 2 -198.193854054379756 @@ 3 3 -197.754368518646487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7239 % Double Excitation Contribution : 7.2761 % ||T1||/||T2|| : 3.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.959201 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.231225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.192587 Printed all double excitations greater than 0.053948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0977 % Double Excitation Contribution : 93.9023 % ||T1||/||T2|| : 0.2548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.081807 | | 5 7 | 1 1 | 14 | | 0.222575 | | 5 7 | 2 1 | 15 | | -0.053342 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.209046 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.049387 Printed all double excitations greater than 0.193806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0540 % Double Excitation Contribution : 97.9460 % ||T1||/||T2|| : 0.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.076202 | | 5 7 | 1 1 | 14 | | -0.055039 | | 5 7 | 2 1 | 15 | | -0.089802 | | 5 7 | 3 1 | 16 | | -0.049662 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814731 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.507690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.028663 Printed all double excitations greater than 0.197935 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177864556 3.2051324983 2 0.8413318566 22.8938043985 3 1.2647309344 34.4150793787 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.975633313946872 @@ 3 2 -198.252087912937384 @@ 3 3 -197.828688835135921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4815 % Double Excitation Contribution (+/-): 0.1431 % / 1.3754 % ||T1||/||T2|| : 8.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.987269 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.091745 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6253 % Double Excitation Contribution (+/-): 1.6068 % / 84.7679 % ||T1||/||T2|| : 0.3972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.162863 | | 5 7 | 1 1 | 14 | | 0.309679 | | 5 7 | 2 1 | 15 | | -0.086674 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.888755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.073825 Printed all double excitations greater than 0.185876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0359 % Double Excitation Contribution (+/-): 0.6809 % / 95.2833 % ||T1||/||T2|| : 0.2051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.104831 | | 5 7 | 1 1 | 14 | | -0.096816 | | 5 7 | 2 1 | 15 | | -0.090667 | | 5 7 | 3 1 | 16 | | -0.092193 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.888638 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.348373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.040179 Printed all double excitations greater than 0.195923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4409432052 11.9986749726 2 0.9733514213 26.4862394966 3 1.5068018862 41.0021650529 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.652476564313503 @@ 4 2 -198.120068348243450 @@ 4 3 -197.586617883382758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0369 % Double Excitation Contribution : 99.9631 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.005707 | | 3 2 | 1 1 | 3 | | -0.005707 | | 6 7 | 1 1 | 10 | | 0.011203 | | 6 7 | 2 1 | 11 | | 0.004650 | | 7 6 | 1 1 | 8 | | 0.011203 | | 7 6 | 2 1 | 9 | | 0.004650 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864440 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.488500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.003843 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1885 % Double Excitation Contribution : 99.8115 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.025246 | | 3 2 | 1 1 | 3 | | 0.025246 | | 6 7 | 1 1 | 10 | | 0.016069 | | 7 6 | 1 1 | 8 | | 0.016069 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.472800 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.851575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.008682 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8651 % Double Excitation Contribution : 3.1349 % ||T1||/||T2|| : 5.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.634129 | | 3 2 | 1 1 | 3 | | 0.634129 | | 6 7 | 1 1 | 10 | | -0.286705 | | 7 6 | 1 1 | 8 | | 0.286705 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.041077 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.041077 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.087596 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.087596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035411 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4293713573 11.6837889726 2 0.8928011589 24.2943553583 3 1.4488022387 39.4239143624 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.664048412242494 @@ 4 2 -198.200618610641584 @@ 4 3 -197.644617530821279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1461 % Double Excitation Contribution (+/-): 0.0440 % / 99.8098 % ||T1||/||T2|| : 0.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.009342 | | 3 2 | 1 1 | 3 | | -0.009342 | | 6 7 | 1 1 | 10 | | -0.023135 | | 6 7 | 2 1 | 11 | | -0.009627 | | 7 6 | 1 1 | 8 | | 0.023135 | | 7 6 | 2 1 | 9 | | 0.009627 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887352 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.442650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.007645 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6353 % Double Excitation Contribution (+/-): 0.0688 % / 99.2959 % ||T1||/||T2|| : 0.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.047042 | | 3 2 | 1 1 | 3 | | 0.047042 | | 6 7 | 1 1 | 10 | | -0.027972 | | 7 6 | 1 1 | 8 | | 0.027972 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.425578 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.873891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.015941 Printed all double excitations greater than 0.199364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1431 % Double Excitation Contribution (+/-): 0.1123 % / 0.7446 % ||T1||/||T2|| : 10.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.601921 | | 3 2 | 1 1 | 3 | | 0.601921 | | 6 7 | 1 1 | 10 | | 0.365059 | | 7 6 | 1 1 | 8 | | 0.365059 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.018599 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.031230 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.018599 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.031230 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.034625 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.034625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199141 Printed all double excitations greater than 0.018514 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5889419903 16.0259267745 2 0.9328328433 25.3836729034 3 0.9601169680 26.1261117036 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.504477779288493 @@ 5 2 -198.160586926229570 @@ 5 3 -198.133302801522689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8287 % Double Excitation Contribution : 5.1713 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.943221 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069129 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141286 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070682 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2023 % Double Excitation Contribution : 99.7977 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.026509 | | 3 7 | 1 1 | 24 | | -0.026509 | | 6 2 | 1 1 | 13 | | 0.016206 | | 7 3 | 1 1 | 15 | | -0.016206 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687818 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.008995 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5829 % Double Excitation Contribution : 91.4171 % ||T1||/||T2|| : 0.3064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.284939 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.645634 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.645634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.058593 Printed all double excitations greater than 0.191225 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2408097312 6.5527661167 2 0.4801663709 13.0659916028 3 1.1100297003 30.2054446586 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.852610038370926 @@ 5 2 -198.613253398670196 @@ 5 3 -197.983390069281569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5593 % Double Excitation Contribution (+/-): 0.0925 % / 0.3482 % ||T1||/||T2|| : 15.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.991534 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199559 Printed all double excitations greater than 0.013277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3761 % Double Excitation Contribution (+/-): 0.0426 % / 99.5813 % ||T1||/||T2|| : 0.0614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.021596 | | 3 7 | 1 1 | 24 | | 0.021596 | | 5 1 | 1 1 | 1 | | 0.024208 | | 5 1 | 1 2 | 7 | | 0.039319 | | 6 2 | 1 1 | 13 | | -0.015071 | | 7 3 | 1 1 | 15 | | -0.015071 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.701582 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.701582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.012265 Printed all double excitations greater than 0.199624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6059 % Double Excitation Contribution (+/-): 0.1176 % / 2.2765 % ||T1||/||T2|| : 6.3851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.969997 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.118180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030945 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2699147085 7.3447528356 2 0.7985960698 21.7309044848 3 1.3321730351 36.2502722920 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.823505061102225 @@ 6 2 -198.294823699723253 @@ 6 3 -197.761246734462787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1107 % Double Excitation Contribution : 13.8893 % ||T1||/||T2|| : 2.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.924666 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.341911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.185592 Printed all double excitations greater than 0.074537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3196 % Double Excitation Contribution : 86.6804 % ||T1||/||T2|| : 0.3920 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 | 15 | | 0.087676 | | 5 2 | 1 1 | 5 | | -0.348311 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.900350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.072992 Printed all double excitations greater than 0.186205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9334 % Double Excitation Contribution : 98.0666 % ||T1||/||T2|| : 0.1404 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 | 15 | | 0.117779 | | 5 2 | 1 1 | 5 | | -0.050294 | | 5 2 | 2 1 | 6 | | -0.031060 | | 5 2 | 3 1 | 7 | | -0.033887 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.671007 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.027810 Printed all double excitations greater than 0.198057 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466478975 6.7116307025 2 0.7202137805 19.5980138940 3 1.3553100067 36.8798613152 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.846771872088169 @@ 6 2 -198.373205989072147 @@ 6 3 -197.738109762879901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4330 % Double Excitation Contribution (+/-): 0.1192 % / 2.4479 % ||T1||/||T2|| : 6.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.982405 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.139004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7818 % Double Excitation Contribution (+/-): 1.2082 % / 72.0100 % ||T1||/||T2|| : 0.6048 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 | 15 | | 0.170101 | | 5 2 | 1 1 | 5 | | -0.477723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.822418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.103502 Printed all double excitations greater than 0.171135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7225 % Double Excitation Contribution (+/-): 0.7382 % / 91.5393 % ||T1||/||T2|| : 0.2893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.069431 | | 1 6 | 2 1 | 15 | | 0.229083 | | 5 2 | 2 1 | 6 | | -0.099267 | | 5 2 | 3 1 | 7 | | -0.065467 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.610728 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.714568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.055579 Printed all double excitations greater than 0.192122 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2699147085 7.3447528356 2 0.7985960698 21.7309044848 3 1.3321730351 36.2502722920 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.823505061102225 @@ 7 2 -198.294823699723253 @@ 7 3 -197.761246734462787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1107 % Double Excitation Contribution : 13.8893 % ||T1||/||T2|| : 2.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.924666 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.341911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.185592 Printed all double excitations greater than 0.074537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3196 % Double Excitation Contribution : 86.6804 % ||T1||/||T2|| : 0.3920 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 | 16 | | 0.087676 | | 5 3 | 1 1 | 6 | | -0.348311 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.900350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.072992 Printed all double excitations greater than 0.186205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9334 % Double Excitation Contribution : 98.0666 % ||T1||/||T2|| : 0.1404 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 | 16 | | 0.117779 | | 5 3 | 1 1 | 6 | | -0.050294 | | 5 3 | 2 1 | 7 | | -0.031060 | | 5 3 | 3 1 | 8 | | -0.033887 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.671007 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.027810 Printed all double excitations greater than 0.198057 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466478975 6.7116307025 2 0.7202137805 19.5980138940 3 1.3553100067 36.8798613152 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.846771872088169 @@ 7 2 -198.373205989072147 @@ 7 3 -197.738109762879901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4330 % Double Excitation Contribution (+/-): 0.1192 % / 2.4479 % ||T1||/||T2|| : 6.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.982405 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.139004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.7818 % Double Excitation Contribution (+/-): 1.2082 % / 72.0100 % ||T1||/||T2|| : 0.6048 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 | 16 | | 0.170101 | | 5 3 | 1 1 | 6 | | -0.477723 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.822418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.103502 Printed all double excitations greater than 0.171135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7225 % Double Excitation Contribution (+/-): 0.7382 % / 91.5393 % ||T1||/||T2|| : 0.2893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.069431 | | 1 7 | 2 1 | 16 | | 0.229083 | | 5 3 | 2 1 | 7 | | -0.099267 | | 5 3 | 3 1 | 8 | | -0.065467 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.610728 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.714568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.055579 Printed all double excitations greater than 0.192122 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4752805448 12.9330415129 2 0.9328328427 25.3836728861 3 1.3947231773 37.9523482437 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.618139224724018 @@ 8 2 -198.160586926865079 @@ 8 3 -197.698696592266799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0403 % Double Excitation Contribution : 99.9597 % ||T1||/||T2|| : 0.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.010722 | | 3 6 | 1 1 | 8 | | 0.010722 | | 6 3 | 1 1 | 5 | | 0.007716 | | 7 2 | 1 1 | 3 | | -0.007716 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702999 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.004015 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2023 % Double Excitation Contribution : 99.7977 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.026509 | | 3 6 | 1 1 | 8 | | -0.026509 | | 6 3 | 1 1 | 5 | | -0.016205 | | 7 2 | 1 1 | 3 | | -0.016206 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687818 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.008995 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4552 % Double Excitation Contribution : 3.5448 % ||T1||/||T2|| : 5.2164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.686567 | | 3 6 | 1 1 | 8 | | 0.686584 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043432 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.086295 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.086297 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037655 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4780815465 13.0092606455 2 0.8439881016 22.9660845007 3 1.3518529479 36.7857899606 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.615338223055289 @@ 8 2 -198.249431667976637 @@ 8 3 -197.741566821657813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1602 % Double Excitation Contribution (+/-): 0.0428 % / 99.7970 % ||T1||/||T2|| : 0.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.021338 | | 3 6 | 1 1 | 8 | | 0.021338 | | 6 3 | 1 1 | 5 | | -0.015316 | | 7 2 | 1 1 | 3 | | -0.015316 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702432 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.008005 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6550 % Double Excitation Contribution (+/-): 0.0707 % / 99.2743 % ||T1||/||T2|| : 0.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.046833 | | 3 6 | 1 1 | 8 | | -0.046833 | | 6 3 | 1 1 | 5 | | 0.030048 | | 7 2 | 1 1 | 3 | | -0.030048 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685996 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.016187 Printed all double excitations greater than 0.199344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9134 % Double Excitation Contribution (+/-): 0.2859 % / 0.8008 % ||T1||/||T2|| : 9.5409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.685122 | | 3 6 | 1 1 | 8 | | 0.685122 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040358 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040358 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028409 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020848 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0934197695547425 Iter. 1: Coupled cluster CC3 energy : -199.1026021536715689 Iter. 2: Coupled cluster CC3 energy : -199.1020648518885139 Iter. 3: Coupled cluster CC3 energy : -199.1029437968998081 Iter. 4: Coupled cluster CC3 energy : -199.1030330547893925 Iter. 5: Coupled cluster CC3 energy : -199.1029988162207189 Iter. 6: Coupled cluster CC3 energy : -199.1030116336873448 Iter. 7: Coupled cluster CC3 energy : -199.1030096266491114 Iter. 8: Coupled cluster CC3 energy : -199.1030100904646645 Iter. 9: Coupled cluster CC3 energy : -199.1030099160854832 Iter. 10: Coupled cluster CC3 energy : -199.1030097964123229 Iter. 11: Coupled cluster CC3 energy : -199.1030098067076324 Iter. 12: Coupled cluster CC3 energy : -199.1030098129309920 CC3 energy converged to within 0.10D-07 is -199.103009812931 Final 2-norm of the CC vector function: 1.98359655D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0934197696 Total CC3 energy: -199.1030098129 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.865574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3262884277 8.8787597706 2 0.3375188343 9.1843546784 3 0.7686554726 20.9161793909 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.776721385187983 @@ 1 2 -198.765490978624371 @@ 1 3 -198.334354340297551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0569 % Double Excitation Contribution : 99.9431 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006567 | | 3 3 | 1 1 | 13 | | 0.006567 | | 6 6 | 1 1 | 21 | | 0.013841 | | 6 6 | 2 1 | 22 | | 0.006538 | | 7 7 | 1 1 | 23 | | -0.013841 | | 7 7 | 2 1 | 24 | | -0.006538 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627144 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627144 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.306763 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.306763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004770 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2433 % Double Excitation Contribution : 99.7567 % ||T1||/||T2|| : 0.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.042453 | | 6 6 | 1 1 | 21 | | 0.013918 | | 7 7 | 1 1 | 23 | | 0.013918 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.611352 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.611352 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.333823 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.333823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009865 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8024 % Double Excitation Contribution : 75.1976 % ||T1||/||T2|| : 0.5743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.487752 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.175550 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.175550 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.595655 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.378441 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.378441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.099604 Printed all double excitations greater than 0.173433 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328554 8.940406 2 0.339620 9.241517 3 0.771540 20.994664 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328489 8.938639 2 0.339558 9.239856 3 0.771461 20.992525 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.331548707459348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0572 % Double Excitation Contribution : 99.9428 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006603 | | 3 3 | 1 1 | 13 | | 0.006603 | | 6 6 | 1 1 | 21 | | 0.013883 | | 6 6 | 2 1 | 22 | | 0.006531 | | 7 7 | 1 1 | 23 | | -0.013883 | | 7 7 | 2 1 | 24 | | -0.006531 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.626392 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.626392 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.308263 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.308263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.004784 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2435 % Double Excitation Contribution : 99.7565 % ||T1||/||T2|| : 0.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.042441 | | 6 6 | 1 1 | 21 | | 0.013958 | | 7 7 | 1 1 | 23 | | 0.013958 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.610832 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.610832 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.334780 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.334780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009870 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3891 % Double Excitation Contribution : 74.6109 % ||T1||/||T2|| : 0.5833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.493537 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.600714 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.371846 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.371846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.100775 Printed all double excitations greater than 0.172755 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= 0.339558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337513 9.184204 2 0.347983 9.469092 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= 0.347983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337351 9.179789 2 0.347831 9.464956 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= 0.347831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337354 9.179867 2 0.347833 9.465029 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 -198.755176380204603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006749 | | 3 3 | 1 1 | 13 | | 0.006749 | | 6 6 | 1 1 | 21 | | 0.014047 | | 6 6 | 2 1 | 22 | | 0.006509 | | 7 7 | 1 1 | 23 | | -0.014047 | | 7 7 | 2 1 | 24 | | -0.006509 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623661 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623661 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313640 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2448 % Double Excitation Contribution : 99.7552 % ||T1||/||T2|| : 0.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.042457 | | 6 6 | 1 1 | 21 | | 0.014103 | | 7 7 | 1 1 | 23 | | 0.014103 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608909 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.608909 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.338290 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.338290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.009896 Printed all double excitations greater than 0.199755 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337555 9.185347 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337552 9.185244 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.765458282381672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0585 % Double Excitation Contribution : 99.9415 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006749 | | 3 3 | 1 1 | 13 | | 0.006749 | | 6 6 | 1 1 | 21 | | 0.014048 | | 6 6 | 2 1 | 22 | | 0.006510 | | 7 7 | 1 1 | 23 | | -0.014048 | | 7 7 | 2 1 | 24 | | -0.006510 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623642 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623642 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313673 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004838 Printed all double excitations greater than 0.199941 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.448802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8975726548 24.4241943653 2 1.3620893637 37.0643370050 3 1.4425999400 39.2551412279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.205437158160720 @@ 1 2 -197.740920449193936 @@ 1 3 -197.660409872956876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1480 % Double Excitation Contribution (+/-): 0.1501 % / 1.7019 % ||T1||/||T2|| : 7.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982550 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9754 % Double Excitation Contribution (+/-): 0.1361 % / 0.8885 % ||T1||/||T2|| : 9.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.564537 | | 3 3 | 1 1 | 13 | | 0.564537 | | 6 6 | 1 1 | 21 | | 0.399696 | | 7 7 | 1 1 | 23 | | 0.399696 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6846 % Double Excitation Contribution (+/-): 0.1666 % / 1.1488 % ||T1||/||T2|| : 8.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.601971 | | 3 3 | 1 1 | 13 | | -0.601971 | | 6 6 | 1 1 | 21 | | 0.361820 | | 7 7 | 1 1 | 23 | | -0.361820 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022938 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= 1.442600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897575 24.424247 2 1.362094 37.064457 3 1.442602 39.255208 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.660407420467862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1480 % Double Excitation Contribution (+/-): 0.1501 % / 1.7019 % ||T1||/||T2|| : 7.2798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982549 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198139 Printed all double excitations greater than 0.027218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9754 % Double Excitation Contribution (+/-): 0.1361 % / 0.8885 % ||T1||/||T2|| : 9.8286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.564537 | | 3 3 | 1 1 | 13 | | 0.564537 | | 6 6 | 1 1 | 21 | | 0.399696 | | 7 7 | 1 1 | 23 | | 0.399696 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6846 % Double Excitation Contribution (+/-): 0.1666 % / 1.1488 % ||T1||/||T2|| : 8.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.601971 | | 3 3 | 1 1 | 13 | | -0.601971 | | 6 6 | 1 1 | 21 | | 0.361820 | | 7 7 | 1 1 | 23 | | -0.361820 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022938 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= 1.362094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897714 24.428028 2 1.362213 37.067694 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= 1.362213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.897714 24.428027 2 1.362213 37.067692 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.740797166908834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1537 % Double Excitation Contribution (+/-): 0.1499 % / 1.6964 % ||T1||/||T2|| : 7.2912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982576 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198145 Printed all double excitations greater than 0.027176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.1348 % / 0.8819 % ||T1||/||T2|| : 9.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.564566 | | 3 3 | 1 1 | 13 | | 0.564566 | | 6 6 | 1 1 | 21 | | 0.399687 | | 7 7 | 1 1 | 23 | | 0.399687 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038701 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038701 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023729 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035219 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035219 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022061 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.897714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898409 24.446939 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.898408 24.446934 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.204601493660533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1825 % Double Excitation Contribution (+/-): 0.1493 % / 1.6682 % ||T1||/||T2|| : 7.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982714 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.086190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026963 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.339051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592037642 4.3321547959 2 0.7743103058 21.0700552282 3 1.2110105844 32.9532742947 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.943806048709916 @@ 2 2 -198.328699507156642 @@ 2 3 -197.891999228522536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1570 % Double Excitation Contribution : 9.8430 % ||T1||/||T2|| : 3.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.945756 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.279021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189902 Printed all double excitations greater than 0.062747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9311 % Double Excitation Contribution : 93.0689 % ||T1||/||T2|| : 0.2729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.072883 | | 5 6 | 1 1 | 13 | | 0.248536 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.195264 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.052654 Printed all double excitations greater than 0.192944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0835 % Double Excitation Contribution : 98.9165 % ||T1||/||T2|| : 0.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.060847 | | 5 6 | 1 1 | 13 | | -0.051417 | | 5 6 | 2 1 | 14 | | -0.046085 | | 5 6 | 3 1 | 15 | | -0.041225 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.841523 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.479500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.020819 Printed all double excitations greater than 0.198914 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= 1.211011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159474 4.339495 2 0.778316 21.179061 3 1.214377 33.044888 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= 1.214377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159467 4.339322 2 0.778212 21.176232 3 1.214290 33.042524 Converged root to diff. 0.000087 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.888719376614546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2477 % Double Excitation Contribution : 9.7523 % ||T1||/||T2|| : 3.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.946237 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.277485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9275 % Double Excitation Contribution : 93.0725 % ||T1||/||T2|| : 0.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.073136 | | 5 6 | 1 1 | 13 | | 0.248237 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.196509 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.928726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.052640 Printed all double excitations greater than 0.192948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0922 % Double Excitation Contribution : 98.9078 % ||T1||/||T2|| : 0.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.061343 | | 5 6 | 1 1 | 13 | | -0.051748 | | 5 6 | 2 1 | 14 | | -0.045794 | | 5 6 | 3 1 | 15 | | -0.041380 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.840414 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.480910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.020902 Printed all double excitations greater than 0.198905 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.778212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160322 4.362571 2 0.789932 21.495143 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160299 4.361959 2 0.789652 21.487522 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160300 4.361972 2 0.789659 21.487710 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.313350991971902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5082 % Double Excitation Contribution : 9.4918 % ||T1||/||T2|| : 3.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.947615 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.273018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190272 Printed all double excitations greater than 0.061618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9041 % Double Excitation Contribution : 93.0959 % ||T1||/||T2|| : 0.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.073881 | | 5 6 | 1 1 | 13 | | 0.247104 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.199827 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.052551 Printed all double excitations greater than 0.192972 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161368 4.391045 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161366 4.391003 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.941643406356661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7991 % Double Excitation Contribution : 9.2009 % ||T1||/||T2|| : 3.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.949153 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.267953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190577 Printed all double excitations greater than 0.060666 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.264731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1162132465 3.1623233009 2 0.7144527383 19.4412479620 3 1.1257366330 30.6328520384 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.986796566425625 @@ 2 2 -198.388557074621531 @@ 2 3 -197.977273179980813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0300 % Double Excitation Contribution (+/-): 0.1452 % / 1.8248 % ||T1||/||T2|| : 7.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984928 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030767 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.111517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2582 % Double Excitation Contribution (+/-): 1.4882 % / 84.2536 % ||T1||/||T2|| : 0.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.141753 | | 5 6 | 1 1 | 13 | | 0.341255 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.894226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.075520 Printed all double excitations greater than 0.185194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8027 % Double Excitation Contribution (+/-): 0.5503 % / 96.6470 % ||T1||/||T2|| : 0.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.072039 | | 5 6 | 1 1 | 13 | | -0.094032 | | 5 6 | 2 1 | 14 | | -0.073916 | | 5 6 | 3 1 | 15 | | -0.077887 | | 5 6 | 5 1 | 17 | | -0.036316 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.927294 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.269082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.033482 Printed all double excitations greater than 0.197177 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= 1.125737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116420 3.167949 2 0.718802 19.559593 3 1.130023 30.749488 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= 1.130023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116415 3.167804 2 0.718672 19.556052 3 1.129894 30.745969 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= 1.129894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116415 3.167806 2 0.718675 19.556154 3 1.129897 30.746072 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.973112427264624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0476 % Double Excitation Contribution (+/-): 0.1451 % / 1.8073 % ||T1||/||T2|| : 7.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985021 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030697 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.110821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3024 % Double Excitation Contribution (+/-): 1.4943 % / 84.2033 % ||T1||/||T2|| : 0.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.142440 | | 5 6 | 1 1 | 13 | | 0.341261 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.893489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.075637 Printed all double excitations greater than 0.185146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8202 % Double Excitation Contribution (+/-): 0.5567 % / 96.6230 % ||T1||/||T2|| : 0.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.073358 | | 5 6 | 1 1 | 13 | | -0.094562 | | 5 6 | 2 1 | 14 | | -0.072748 | | 5 6 | 3 1 | 15 | | -0.078209 | | 5 6 | 5 1 | 17 | | -0.036377 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.925734 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.273039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.033587 Printed all double excitations greater than 0.197160 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116990 3.183451 2 0.729795 19.858742 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116978 3.183126 2 0.729524 19.851364 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116978 3.183130 2 0.729531 19.851539 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.373479173877826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0920 % Double Excitation Contribution (+/-): 0.1447 % / 1.7633 % ||T1||/||T2|| : 7.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985255 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030517 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.109055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3825 % Double Excitation Contribution (+/-): 1.5095 % / 84.1080 % ||T1||/||T2|| : 0.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | -0.144232 | | 5 6 | 1 1 | 13 | | 0.340767 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.891840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.075848 Printed all double excitations greater than 0.185059 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117734 3.203709 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117734 3.203708 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 -198.985275695566116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1432 % Double Excitation Contribution (+/-): 0.1443 % / 1.7125 % ||T1||/||T2|| : 7.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.985528 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030315 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.106977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027253 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.339051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1592037642 4.3321547959 2 0.7743103058 21.0700552282 3 1.2110105844 32.9532742947 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.943806048709916 @@ 3 2 -198.328699507156642 @@ 3 3 -197.891999228522536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1570 % Double Excitation Contribution : 9.8430 % ||T1||/||T2|| : 3.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.945756 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.279021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189902 Printed all double excitations greater than 0.062747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9311 % Double Excitation Contribution : 93.0689 % ||T1||/||T2|| : 0.2729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.072883 | | 5 7 | 1 1 | 14 | | 0.248536 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.195264 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.052654 Printed all double excitations greater than 0.192944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0835 % Double Excitation Contribution : 98.9165 % ||T1||/||T2|| : 0.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.060847 | | 5 7 | 1 1 | 14 | | -0.051417 | | 5 7 | 2 1 | 15 | | -0.046085 | | 5 7 | 3 1 | 16 | | -0.041225 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.841523 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.479500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.020819 Printed all double excitations greater than 0.198914 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= 1.211011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159474 4.339495 2 0.778316 21.179061 3 1.214377 33.044888 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= 1.214377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159467 4.339322 2 0.778212 21.176232 3 1.214290 33.042524 Converged root to diff. 0.000087 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.888719376614546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2477 % Double Excitation Contribution : 9.7523 % ||T1||/||T2|| : 3.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.946237 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.277485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9275 % Double Excitation Contribution : 93.0725 % ||T1||/||T2|| : 0.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.073136 | | 5 7 | 1 1 | 14 | | 0.248237 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.196509 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.928726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.052640 Printed all double excitations greater than 0.192948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0922 % Double Excitation Contribution : 98.9078 % ||T1||/||T2|| : 0.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.061343 | | 5 7 | 1 1 | 14 | | -0.051748 | | 5 7 | 2 1 | 15 | | -0.045794 | | 5 7 | 3 1 | 16 | | -0.041380 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.840414 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.480910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.020902 Printed all double excitations greater than 0.198905 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.778212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160322 4.362571 2 0.789932 21.495143 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160299 4.361959 2 0.789652 21.487522 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160300 4.361972 2 0.789659 21.487710 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.313350991971902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5082 % Double Excitation Contribution : 9.4918 % ||T1||/||T2|| : 3.0879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.947615 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.273018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190272 Printed all double excitations greater than 0.061618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9041 % Double Excitation Contribution : 93.0959 % ||T1||/||T2|| : 0.2723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.073881 | | 5 7 | 1 1 | 14 | | 0.247104 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.199827 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.052551 Printed all double excitations greater than 0.192972 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161368 4.391045 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161366 4.391003 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.941643406356661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7991 % Double Excitation Contribution : 9.2009 % ||T1||/||T2|| : 3.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.949153 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.267953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.190577 Printed all double excitations greater than 0.060666 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.264731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1162132465 3.1623233009 2 0.7144527383 19.4412479620 3 1.1257366330 30.6328520384 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.986796566425625 @@ 3 2 -198.388557074621531 @@ 3 3 -197.977273179980813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0300 % Double Excitation Contribution (+/-): 0.1452 % / 1.8248 % ||T1||/||T2|| : 7.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984928 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.111517 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2582 % Double Excitation Contribution (+/-): 1.4882 % / 84.2536 % ||T1||/||T2|| : 0.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.141753 | | 5 7 | 1 1 | 14 | | 0.341255 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.894226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.075520 Printed all double excitations greater than 0.185194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8027 % Double Excitation Contribution (+/-): 0.5503 % / 96.6470 % ||T1||/||T2|| : 0.1698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.072039 | | 5 7 | 1 1 | 14 | | -0.094032 | | 5 7 | 2 1 | 15 | | -0.073916 | | 5 7 | 3 1 | 16 | | -0.077887 | | 5 7 | 5 1 | 18 | | -0.036316 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.927294 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.269082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.033482 Printed all double excitations greater than 0.197177 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= 1.125737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116420 3.167949 2 0.718802 19.559593 3 1.130023 30.749488 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= 1.130023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116415 3.167804 2 0.718672 19.556052 3 1.129894 30.745969 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= 1.129894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116415 3.167806 2 0.718675 19.556154 3 1.129897 30.746072 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.973112427264624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0476 % Double Excitation Contribution (+/-): 0.1451 % / 1.8073 % ||T1||/||T2|| : 7.0866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985021 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.110821 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3024 % Double Excitation Contribution (+/-): 1.4943 % / 84.2033 % ||T1||/||T2|| : 0.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.142440 | | 5 7 | 1 1 | 14 | | 0.341261 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.893489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.075637 Printed all double excitations greater than 0.185146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8202 % Double Excitation Contribution (+/-): 0.5567 % / 96.6230 % ||T1||/||T2|| : 0.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.073358 | | 5 7 | 1 1 | 14 | | -0.094562 | | 5 7 | 2 1 | 15 | | -0.072748 | | 5 7 | 3 1 | 16 | | -0.078209 | | 5 7 | 5 1 | 18 | | -0.036377 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.925734 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.273039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.033587 Printed all double excitations greater than 0.197160 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116990 3.183451 2 0.729795 19.858742 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116978 3.183126 2 0.729524 19.851364 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116978 3.183130 2 0.729531 19.851539 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.373479173877826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0920 % Double Excitation Contribution (+/-): 0.1447 % / 1.7633 % ||T1||/||T2|| : 7.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985255 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.109055 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3825 % Double Excitation Contribution (+/-): 1.5095 % / 84.1080 % ||T1||/||T2|| : 0.4099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | -0.144232 | | 5 7 | 1 1 | 14 | | 0.340767 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.891840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.075848 Printed all double excitations greater than 0.185059 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117734 3.203709 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117734 3.203708 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 -198.985275695566116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1432 % Double Excitation Contribution (+/-): 0.1443 % / 1.7125 % ||T1||/||T2|| : 7.2703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.985528 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.106977 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198135 Printed all double excitations greater than 0.027253 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.506802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3081600762 8.3854622327 2 0.7366315095 20.0447630267 3 1.5010815432 40.8465066037 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.794849736692811 @@ 4 2 -198.366378303411409 @@ 4 3 -197.601928269685573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004446 | | 3 2 | 1 1 | 3 | | -0.004446 | | 6 7 | 1 1 | 10 | | 0.009587 | | 6 7 | 2 1 | 11 | | 0.004694 | | 7 6 | 1 1 | 8 | | 0.009587 | | 7 6 | 2 1 | 9 | | 0.004694 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901907 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.003309 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0591 % Double Excitation Contribution : 99.9409 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014340 | | 2 3 | 2 1 | 6 | | 0.005610 | | 3 2 | 1 1 | 3 | | 0.014340 | | 3 2 | 2 1 | 4 | | 0.005610 | | 6 7 | 1 1 | 10 | | 0.007191 | | 7 6 | 1 1 | 8 | | 0.007191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411512 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004861 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1811 % Double Excitation Contribution : 4.8189 % ||T1||/||T2|| : 4.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.632652 | | 3 2 | 1 1 | 3 | | 0.632652 | | 6 7 | 1 1 | 10 | | -0.275049 | | 7 6 | 1 1 | 8 | | 0.275049 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118228 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043904 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= 1.501082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308352 8.390691 2 0.737095 20.057370 3 1.501089 40.846722 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.601920344434177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004449 | | 3 2 | 1 1 | 3 | | -0.004449 | | 6 7 | 1 1 | 10 | | 0.009592 | | 6 7 | 2 1 | 11 | | 0.004692 | | 7 6 | 1 1 | 8 | | 0.009592 | | 7 6 | 2 1 | 9 | | 0.004692 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901791 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.003310 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0592 % Double Excitation Contribution : 99.9408 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.014361 | | 2 3 | 2 1 | 6 | | 0.005610 | | 3 2 | 1 1 | 3 | | 0.014361 | | 3 2 | 2 1 | 4 | | 0.005610 | | 6 7 | 1 1 | 10 | | 0.007201 | | 7 6 | 1 1 | 8 | | 0.007201 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411746 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004867 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1829 % Double Excitation Contribution : 4.8171 % ||T1||/||T2|| : 4.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.632667 | | 3 2 | 1 1 | 3 | | 0.632667 | | 6 7 | 1 1 | 10 | | -0.275031 | | 7 6 | 1 1 | 8 | | 0.275031 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118194 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195123 Printed all double excitations greater than 0.043896 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.737095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329270 8.959901 2 0.784987 21.360576 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.784987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328179 8.930206 2 0.782614 21.296000 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328234 8.931695 2 0.782733 21.299253 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328231 8.931620 2 0.782727 21.299089 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.320282671687465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0289 % Double Excitation Contribution : 99.9711 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004696 | | 3 2 | 1 1 | 3 | | -0.004696 | | 6 7 | 1 1 | 10 | | 0.009869 | | 6 7 | 2 1 | 11 | | 0.004646 | | 7 6 | 1 1 | 8 | | 0.009869 | | 7 6 | 2 1 | 9 | | 0.004646 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.891218 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.438216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.003401 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution : 99.9239 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.016247 | | 2 3 | 2 1 | 6 | | 0.005677 | | 3 2 | 1 1 | 3 | | 0.016247 | | 3 2 | 2 1 | 4 | | 0.005677 | | 6 7 | 1 1 | 10 | | 0.008791 | | 7 6 | 1 1 | 8 | | 0.008791 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.431668 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.885983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005519 Printed all double excitations greater than 0.199924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337728 9.190058 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337548 9.185147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337551 9.185241 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.765458403030578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004804 | | 3 2 | 1 1 | 3 | | -0.004804 | | 6 7 | 1 1 | 10 | | 0.009994 | | 6 7 | 2 1 | 11 | | 0.004630 | | 7 6 | 1 1 | 8 | | 0.009994 | | 7 6 | 2 1 | 9 | | 0.004630 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.887134 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.446336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.003442 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.448802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894907343 7.8774435965 2 0.6612731798 17.9941585645 3 1.4425999400 39.2551412286 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.813519078622932 @@ 4 2 -198.441736633086833 @@ 4 3 -197.660409872932661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution (+/-): 0.0467 % / 99.8472 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.006942 | | 3 2 | 1 1 | 3 | | -0.006942 | | 6 7 | 1 1 | 10 | | -0.019491 | | 6 7 | 2 1 | 11 | | -0.009736 | | 7 6 | 1 1 | 8 | | 0.019491 | | 7 6 | 2 1 | 9 | | 0.009736 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934712 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.006514 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2046 % Double Excitation Contribution (+/-): 0.0658 % / 99.7296 % ||T1||/||T2|| : 0.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.027559 | | 2 3 | 2 1 | 6 | | -0.011217 | | 3 2 | 1 1 | 3 | | 0.027559 | | 3 2 | 2 1 | 4 | | 0.011217 | | 6 7 | 1 1 | 10 | | -0.010999 | | 7 6 | 1 1 | 8 | | 0.010999 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328118 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009046 Printed all double excitations greater than 0.199795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6846 % Double Excitation Contribution (+/-): 0.1666 % / 1.1488 % ||T1||/||T2|| : 8.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.601971 | | 3 2 | 1 1 | 3 | | 0.601971 | | 6 7 | 1 1 | 10 | | 0.361820 | | 7 6 | 1 1 | 8 | | 0.361820 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022938 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= 1.442600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289729 7.883918 2 0.661746 18.007032 3 1.442602 39.255208 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.660407420442027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution (+/-): 0.0467 % / 99.8472 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.006949 | | 3 2 | 1 1 | 3 | | -0.006949 | | 6 7 | 1 1 | 10 | | -0.019497 | | 6 7 | 2 1 | 11 | | -0.009736 | | 7 6 | 1 1 | 8 | | 0.019497 | | 7 6 | 2 1 | 9 | | 0.009736 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934566 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.006516 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2050 % Double Excitation Contribution (+/-): 0.0658 % / 99.7292 % ||T1||/||T2|| : 0.0453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.027588 | | 2 3 | 2 1 | 6 | | -0.011218 | | 3 2 | 1 1 | 3 | | 0.027588 | | 3 2 | 2 1 | 4 | | 0.011218 | | 6 7 | 1 1 | 10 | | -0.011023 | | 7 6 | 1 1 | 8 | | 0.011023 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328506 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.009056 Printed all double excitations greater than 0.199795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6846 % Double Excitation Contribution (+/-): 0.1666 % / 1.1488 % ||T1||/||T2|| : 8.6616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.601971 | | 3 2 | 1 1 | 3 | | 0.601971 | | 6 7 | 1 1 | 10 | | 0.361820 | | 7 6 | 1 1 | 8 | | 0.361820 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 | | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022938 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.661746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313473 8.530021 2 0.708208 19.271315 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.708208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312324 8.498772 2 0.706012 19.211553 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312379 8.500265 2 0.706117 19.214410 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312376 8.500194 2 0.706112 19.214274 Converged root to diff. 0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.396898226735800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1130 % Double Excitation Contribution (+/-): 0.0461 % / 99.8410 % ||T1||/||T2|| : 0.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007461 | | 3 2 | 1 1 | 3 | | -0.007461 | | 6 7 | 1 1 | 10 | | -0.020174 | | 6 7 | 2 1 | 11 | | -0.009629 | | 7 6 | 1 1 | 8 | | 0.020174 | | 7 6 | 2 1 | 9 | | 0.009629 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921636 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.367211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.006722 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2621 % Double Excitation Contribution (+/-): 0.0661 % / 99.6717 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.030991 | | 2 3 | 2 1 | 6 | | -0.011336 | | 3 2 | 1 1 | 3 | | 0.030991 | | 3 2 | 2 1 | 4 | | 0.011336 | | 6 7 | 1 1 | 10 | | -0.014196 | | 7 6 | 1 1 | 8 | | 0.014196 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.360117 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.916730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010240 Printed all double excitations greater than 0.199738 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321362 8.744701 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321173 8.739571 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321177 8.739678 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.781832528705337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1155 % Double Excitation Contribution (+/-): 0.0458 % / 99.8387 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007645 | | 3 2 | 1 1 | 3 | | -0.007645 | | 6 7 | 1 1 | 10 | | -0.020417 | | 6 7 | 2 1 | 11 | | -0.009593 | | 7 6 | 1 1 | 8 | | 0.020417 | | 7 6 | 2 1 | 9 | | 0.009593 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.917219 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.377949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.006797 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.960117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5689492455 15.4818965141 2 0.7225970023 19.6628646587 3 0.7819853229 21.2789030678 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.534060567475365 @@ 5 2 -198.380412810626950 @@ 5 3 -198.321024490036478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4993 % Double Excitation Contribution : 6.5007 % ||T1||/||T2|| : 3.7925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.941619 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.061877 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144085 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.108056 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.108056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193390 Printed all double excitations greater than 0.050993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0717 % Double Excitation Contribution : 99.9283 % ||T1||/||T2|| : 0.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.014466 | | 3 7 | 1 1 | 24 | | -0.014466 | | 6 2 | 1 1 | 13 | | 0.010478 | | 7 3 | 1 1 | 15 | | -0.010478 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696602 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.005354 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5708 % Double Excitation Contribution : 95.4292 % ||T1||/||T2|| : 0.2189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.176119 | | 5 1 | 1 2 | 7 | | -0.118118 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668385 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.042759 Printed all double excitations greater than 0.195376 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.781985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570558 15.525675 2 0.732769 19.939653 3 0.790878 21.520890 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570483 15.523641 2 0.732287 19.926538 3 0.790457 21.509428 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.790457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570487 15.523735 2 0.732310 19.927163 3 0.790477 21.509975 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.312532770380017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6002 % Double Excitation Contribution : 6.3998 % ||T1||/||T2|| : 3.8243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.941858 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062353 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144558 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.105184 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.105184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193494 Printed all double excitations greater than 0.050596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0755 % Double Excitation Contribution : 99.9245 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.014936 | | 3 7 | 1 1 | 24 | | -0.014936 | | 6 2 | 1 1 | 13 | | 0.010720 | | 7 3 | 1 1 | 15 | | -0.010720 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696226 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.005495 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5390 % Double Excitation Contribution : 95.4610 % ||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 1 | 1 1 | 1 | | -0.178953 | | 5 1 | 1 2 | 7 | | -0.112242 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668205 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.042610 Printed all double excitations greater than 0.195408 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.732310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570975 15.537019 2 0.735416 20.011695 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570950 15.536346 2 0.735253 20.007253 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.570952 15.536382 2 0.735262 20.007487 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.367748156722655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6303 % Double Excitation Contribution : 6.3697 % ||T1||/||T2|| : 3.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.941923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062496 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144693 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.104310 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.104310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193526 Printed all double excitations greater than 0.050476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0767 % Double Excitation Contribution : 99.9233 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.015076 | | 3 7 | 1 1 | 24 | | -0.015076 | | 6 2 | 1 1 | 13 | | 0.010787 | | 7 3 | 1 1 | 15 | | -0.010787 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696112 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.005537 Printed all double excitations greater than 0.199923 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572237 15.571357 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572228 15.571105 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.530782202402293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7059 % Double Excitation Contribution : 6.2941 % ||T1||/||T2|| : 3.8585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.942082 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062870 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.145026 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.102094 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.102094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050176 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.110030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421865220 6.5902305012 2 0.3705873356 10.0841943736 3 1.1034435547 30.0262265202 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.860823290907746 @@ 5 2 -198.732422477286605 @@ 5 3 -197.999566258257431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5176 % Double Excitation Contribution (+/-): 0.0930 % / 0.3894 % ||T1||/||T2|| : 14.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.991395 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004169 | | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 | | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 | | 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011736 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013688 | | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 | | 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 | | 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 | | 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 | | 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 | | 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 | | 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007504 | | 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 | | 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 | | 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 | | 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 | | 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 | | 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 | | 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006725 | | 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006725 | | 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 | | 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 | | 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007681 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 | | 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007681 | | 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 | | 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 | | 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 | | 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 | | 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 | | 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 | | 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 | | 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 | | 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 | | 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007362 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 | | 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 | | 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 | | 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007362 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 | | 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 | | 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 | | 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 | | 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 | | 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003669 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008076 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 | | 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 | | 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013309 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 | | 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 | | 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 | | 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 | | 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 | | 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003669 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008076 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 | | 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 | | 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013309 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6759 % Double Excitation Contribution (+/-): 0.0454 % / 99.2787 % ||T1||/||T2|| : 0.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.017724 | | 3 7 | 1 1 | 24 | | 0.017724 | | 5 1 | 1 1 | 1 | | 0.016943 | | 5 1 | 1 2 | 7 | | 0.072145 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700362 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.016442 Printed all double excitations greater than 0.199323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0703 % Double Excitation Contribution (+/-): 0.1136 % / 3.8161 % ||T1||/||T2|| : 4.9444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.963709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196031 Printed all double excitations greater than 0.039647 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242195 6.590471 2 0.370729 10.088041 3 1.103458 30.026624 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.999551665889442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5176 % Double Excitation Contribution (+/-): 0.0930 % / 0.3893 % ||T1||/||T2|| : 14.3636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.991395 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004170 | | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 | | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 | | 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011737 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013687 | | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 | | 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 | | 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 | | 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 | | 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 | | 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 | | 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007505 | | 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 | | 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 | | 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 | | 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 | | 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 | | 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 | | 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006724 | | 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006724 | | 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 | | 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 | | 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007680 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 | | 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007680 | | 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 | | 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 | | 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 | | 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 | | 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 | | 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 | | 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 | | 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 | | 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 | | 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007361 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 | | 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 | | 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 | | 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007361 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 | | 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 | | 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 | | 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 | | 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 | | 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003668 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008077 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 | | 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 | | 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013294 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 | | 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 | | 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 | | 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 | | 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 | | 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003668 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008077 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 | | 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 | | 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013294 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6748 % Double Excitation Contribution (+/-): 0.0454 % / 99.2798 % ||T1||/||T2|| : 0.0824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.017725 | | 3 7 | 1 1 | 24 | | 0.017725 | | 5 1 | 1 1 | 1 | | 0.016953 | | 5 1 | 1 2 | 7 | | 0.072074 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700366 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.016430 Printed all double excitations greater than 0.199324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0714 % Double Excitation Contribution (+/-): 0.1136 % / 3.8150 % ||T1||/||T2|| : 4.9451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.963716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039642 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= 0.370729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243116 6.615511 2 0.384448 10.461364 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= 0.384448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243102 6.615153 2 0.384224 10.455256 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= 0.384224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243103 6.615159 2 0.384227 10.455356 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.718782523856191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5262 % Double Excitation Contribution (+/-): 0.0928 % / 0.3810 % ||T1||/||T2|| : 14.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.991429 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004163 | | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012411 | | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012592 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006882 | | 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011663 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010043 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003442 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003947 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003442 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003947 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013512 | | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005723 | | 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003118 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007590 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007590 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003584 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004753 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 | | 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 | | 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013705 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006882 | | 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003086 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006825 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008134 | | 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003311 | | 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007453 | | 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003696 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003713 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005607 | | 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003514 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006825 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008134 | | 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003311 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003893 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003713 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005607 | | 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003514 | | 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 | | 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002872 | | 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006707 | | 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003747 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006707 | | 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004768 | | 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 | | 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010084 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005860 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007713 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005443 | | 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005860 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007713 | | 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003925 | | 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 | | 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004772 | | 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005067 | | 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 | | 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005443 | | 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005160 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003452 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007679 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009845 | | 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 | | 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007106 | | 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007338 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003452 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007679 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009845 | | 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 | | 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 | | 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007338 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007106 | | 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 | | 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 | | 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007371 | | 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003071 | | 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003071 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008028 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006097 | | 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 | | 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003620 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012033 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003199 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005153 | | 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003511 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003629 | | 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 | | 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 | | 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 | | 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003071 | | 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007371 | | 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003071 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008028 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006097 | | 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 | | 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003620 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012033 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003199 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005153 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003511 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003629 | | 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 | | 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5968 % Double Excitation Contribution (+/-): 0.0448 % / 99.3584 % ||T1||/||T2|| : 0.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.018364 | | 3 7 | 1 1 | 24 | | 0.018364 | | 5 1 | 1 1 | 1 | | 0.017785 | | 5 1 | 1 2 | 7 | | 0.065843 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700662 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.015450 Printed all double excitations greater than 0.199402 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243250 6.619178 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243250 6.619174 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 -198.859759620555792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5267 % Double Excitation Contribution (+/-): 0.0927 % / 0.3806 % ||T1||/||T2|| : 14.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.991431 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004161 | | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012401 | | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012589 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006880 | | 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011654 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010039 | | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003435 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003435 | | 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013479 | | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005716 | | 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003117 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007588 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007588 | | 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003578 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004751 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 | | 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 | | 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 | | 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013699 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006880 | | 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003083 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006821 | | 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008131 | | 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003310 | | 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007446 | | 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003694 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003712 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005606 | | 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003511 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006821 | | 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008131 | | 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003310 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003887 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003712 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005606 | | 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003511 | | 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 | | 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002874 | | 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003364 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 | | 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006708 | | 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003745 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 | | 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006708 | | 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004767 | | 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 | | 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010082 | | 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 | | 1 2 5 2 | 3 2 1 1 | 19 12 | (-) 294 | -0.002754 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005861 | | 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007716 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005442 | | 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 | | 1 3 5 3 | 1 2 1 1 | 17 14 | (-) 342 | -0.002754 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005861 | | 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007716 | | 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003923 | | 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 | | 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004773 | | 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005069 | | 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 | | 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005442 | | 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005162 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 | | 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003453 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007677 | | 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009846 | | 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 | | 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007100 | | 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007337 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 | | 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003453 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007677 | | 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009846 | | 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 | | 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 | | 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007337 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007100 | | 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 | | 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 | | 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007364 | | 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003070 | | 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003070 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 | | 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008018 | | 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006095 | | 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 | | 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003621 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012008 | | 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003193 | | 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005147 | | 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003510 | | 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 | | 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 | | 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 | | 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 | | 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003070 | | 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007364 | | 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003070 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 | | 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008018 | | 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006095 | | 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 | | 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003621 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012008 | | 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003193 | | 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005147 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003510 | | 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 | | 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 | | 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.002752 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.332173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551537610 6.9430870228 2 0.6802417694 18.5103201433 3 1.2145091041 33.0484738575 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.847856051946280 @@ 6 2 -198.422768043512121 @@ 6 3 -197.888500708853968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1196 % Double Excitation Contribution : 21.8804 % ||T1||/||T2|| : 1.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.880594 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.442051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.176771 Printed all double excitations greater than 0.093553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8991 % Double Excitation Contribution : 82.1009 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | -0.412314 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.879919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.084615 Printed all double excitations greater than 0.181219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2286 % Double Excitation Contribution : 98.7714 % ||T1||/||T2|| : 0.1115 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 | 15 | | 0.088684 | | 5 2 | 1 1 | 5 | | -0.049207 | | 5 2 | 2 1 | 6 | | -0.023207 | | 5 2 | 3 1 | 7 | | -0.029220 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661071 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.725314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022169 Printed all double excitations greater than 0.198768 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= 1.214509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255670 6.957123 2 0.683748 18.605737 3 1.217219 33.122210 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= 1.217219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255658 6.956814 2 0.683669 18.603571 3 1.217158 33.120551 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.885851931131128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4123 % Double Excitation Contribution : 21.5877 % ||T1||/||T2|| : 1.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.882252 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.438786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.177101 Printed all double excitations greater than 0.092925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7904 % Double Excitation Contribution : 82.2096 % ||T1||/||T2|| : 0.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | -0.410886 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084357 Printed all double excitations greater than 0.181339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2418 % Double Excitation Contribution : 98.7582 % ||T1||/||T2|| : 0.1121 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 | 15 | | 0.089285 | | 5 2 | 1 1 | 5 | | -0.049455 | | 5 2 | 2 1 | 6 | | -0.023031 | | 5 2 | 3 1 | 7 | | -0.029297 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661612 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.724666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022287 Printed all double excitations greater than 0.198754 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.683669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257731 7.013204 2 0.697063 18.968050 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257682 7.011886 2 0.696770 18.960066 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257683 7.011914 2 0.696776 18.960245 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.406233596590994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4836 % Double Excitation Contribution : 20.5164 % ||T1||/||T2|| : 1.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.888291 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.426624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.178307 Printed all double excitations greater than 0.090590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3527 % Double Excitation Contribution : 82.6473 % ||T1||/||T2|| : 0.4582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | -0.405119 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.881803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.083313 Printed all double excitations greater than 0.181821 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259121 7.051029 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259116 7.050914 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.843893490766902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1609 % Double Excitation Contribution : 19.8391 % ||T1||/||T2|| : 2.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.892087 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.418758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.179065 Printed all double excitations greater than 0.089082 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.355310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2386412748 6.4937594180 2 0.5910448510 16.0831485261 3 1.2323394802 33.5336630729 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.864368538093714 @@ 6 2 -198.511964961921336 @@ 6 3 -197.870670332728821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5598 % Double Excitation Contribution (+/-): 0.1107 % / 4.3295 % ||T1||/||T2|| : 4.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.972860 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1632 % Double Excitation Contribution (+/-): 1.0650 % / 64.7718 % ||T1||/||T2|| : 0.7204 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 | 15 | | 0.143996 | | 5 2 | 1 1 | 5 | | -0.560604 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.116899 Printed all double excitations greater than 0.162280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0981 % Double Excitation Contribution (+/-): 0.6853 % / 95.2166 % ||T1||/||T2|| : 0.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.044998 | | 1 6 | 2 1 | 15 | | 0.160992 | | 5 2 | 1 1 | 5 | | -0.050264 | | 5 2 | 2 1 | 6 | | -0.065908 | | 5 2 | 3 1 | 7 | | -0.061713 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.576733 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.770496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.040487 Printed all double excitations greater than 0.195859 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= 1.232339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238989 6.503218 2 0.595165 16.195265 3 1.235318 33.614701 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= 1.235318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238985 6.503110 2 0.595071 16.192710 3 1.235251 33.612889 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.867758836853653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution (+/-): 0.1108 % / 4.2441 % ||T1||/||T2|| : 4.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.973302 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.192212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0134 % Double Excitation Contribution (+/-): 1.0710 % / 64.9156 % ||T1||/||T2|| : 0.7180 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 | 15 | | 0.144803 | | 5 2 | 1 1 | 5 | | -0.558931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.785107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.116642 Printed all double excitations greater than 0.162464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1555 % Double Excitation Contribution (+/-): 0.6898 % / 95.1546 % ||T1||/||T2|| : 0.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.045109 | | 1 6 | 2 1 | 15 | | 0.162826 | | 5 2 | 1 1 | 5 | | -0.050454 | | 5 2 | 2 1 | 6 | | -0.065427 | | 5 2 | 3 1 | 7 | | -0.061714 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.579278 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.768063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.040770 Printed all double excitations greater than 0.195800 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240591 6.546826 2 0.612550 16.668340 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240553 6.545787 2 0.612145 16.657309 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240554 6.545800 2 0.612154 16.657560 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.490855739332801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9780 % Double Excitation Contribution (+/-): 0.1116 % / 3.9104 % ||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 2 | 1 1 | 5 | | 0.975020 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.183506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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 : 16.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3027 % Double Excitation Contribution (+/-): 1.0946 % / 65.6027 % ||T1||/||T2|| : 0.7066 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 | 15 | | 0.148182 | | 5 2 | 1 1 | 5 | | -0.551117 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.788307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.115417 Printed all double excitations greater than 0.163337 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241355 6.567591 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241355 6.567601 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 -198.861654921312265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1193 % Double Excitation Contribution (+/-): 0.1120 % / 3.7687 % ||T1||/||T2|| : 4.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.975749 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.179685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039399 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.332173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551537610 6.9430870228 2 0.6802417694 18.5103201433 3 1.2145091041 33.0484738575 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.847856051946280 @@ 7 2 -198.422768043512121 @@ 7 3 -197.888500708853968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1196 % Double Excitation Contribution : 21.8804 % ||T1||/||T2|| : 1.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.880594 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.442051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.176771 Printed all double excitations greater than 0.093553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8991 % Double Excitation Contribution : 82.1009 % ||T1||/||T2|| : 0.4669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | -0.412314 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.879919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.084615 Printed all double excitations greater than 0.181219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2286 % Double Excitation Contribution : 98.7714 % ||T1||/||T2|| : 0.1115 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 | 16 | | 0.088684 | | 5 3 | 1 1 | 6 | | -0.049207 | | 5 3 | 2 1 | 7 | | -0.023207 | | 5 3 | 3 1 | 8 | | -0.029220 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661071 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.725314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022169 Printed all double excitations greater than 0.198768 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= 1.214509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255670 6.957123 2 0.683748 18.605737 3 1.217219 33.122210 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= 1.217219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255658 6.956814 2 0.683669 18.603571 3 1.217158 33.120551 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.885851931131128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4123 % Double Excitation Contribution : 21.5877 % ||T1||/||T2|| : 1.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.882252 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.438786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.177101 Printed all double excitations greater than 0.092925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7904 % Double Excitation Contribution : 82.2096 % ||T1||/||T2|| : 0.4652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | -0.410886 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.084357 Printed all double excitations greater than 0.181339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2418 % Double Excitation Contribution : 98.7582 % ||T1||/||T2|| : 0.1121 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 | 16 | | 0.089285 | | 5 3 | 1 1 | 6 | | -0.049455 | | 5 3 | 2 1 | 7 | | -0.023031 | | 5 3 | 3 1 | 8 | | -0.029297 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661612 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.724666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.022287 Printed all double excitations greater than 0.198754 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.683669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257731 7.013204 2 0.697063 18.968050 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257682 7.011886 2 0.696770 18.960066 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257683 7.011914 2 0.696776 18.960245 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.406233596590994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4836 % Double Excitation Contribution : 20.5164 % ||T1||/||T2|| : 1.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.888291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.426624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.178307 Printed all double excitations greater than 0.090590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3527 % Double Excitation Contribution : 82.6473 % ||T1||/||T2|| : 0.4582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | -0.405119 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.881803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.083313 Printed all double excitations greater than 0.181821 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259121 7.051029 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259116 7.050914 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.843893490766902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1609 % Double Excitation Contribution : 19.8391 % ||T1||/||T2|| : 2.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.892087 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.418758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.179065 Printed all double excitations greater than 0.089082 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.355310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2386412748 6.4937594180 2 0.5910448510 16.0831485261 3 1.2323394802 33.5336630729 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.864368538093714 @@ 7 2 -198.511964961921336 @@ 7 3 -197.870670332728821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5598 % Double Excitation Contribution (+/-): 0.1107 % / 4.3295 % ||T1||/||T2|| : 4.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.972860 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1632 % Double Excitation Contribution (+/-): 1.0650 % / 64.7718 % ||T1||/||T2|| : 0.7204 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 | 16 | | 0.143996 | | 5 3 | 1 1 | 6 | | -0.560604 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.116899 Printed all double excitations greater than 0.162280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0981 % Double Excitation Contribution (+/-): 0.6853 % / 95.2166 % ||T1||/||T2|| : 0.2067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.044998 | | 1 7 | 2 1 | 16 | | 0.160992 | | 5 3 | 1 1 | 6 | | -0.050264 | | 5 3 | 2 1 | 7 | | -0.065908 | | 5 3 | 3 1 | 8 | | -0.061713 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.576733 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.770496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.040487 Printed all double excitations greater than 0.195859 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= 1.232339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238989 6.503218 2 0.595165 16.195265 3 1.235318 33.614701 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= 1.235318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238985 6.503110 2 0.595071 16.192710 3 1.235251 33.612889 Converged root to diff. 0.000067 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.867758836853653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution (+/-): 0.1108 % / 4.2441 % ||T1||/||T2|| : 4.6865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.973302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.192212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0134 % Double Excitation Contribution (+/-): 1.0710 % / 64.9156 % ||T1||/||T2|| : 0.7180 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 | 16 | | 0.144803 | | 5 3 | 1 1 | 6 | | -0.558931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.785107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.116642 Printed all double excitations greater than 0.162464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1555 % Double Excitation Contribution (+/-): 0.6898 % / 95.1546 % ||T1||/||T2|| : 0.2082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.045109 | | 1 7 | 2 1 | 16 | | 0.162826 | | 5 3 | 1 1 | 6 | | -0.050454 | | 5 3 | 2 1 | 7 | | -0.065427 | | 5 3 | 3 1 | 8 | | -0.061714 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.579278 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.768063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.040770 Printed all double excitations greater than 0.195800 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240591 6.546826 2 0.612550 16.668340 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240553 6.545787 2 0.612145 16.657309 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240554 6.545800 2 0.612154 16.657560 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.490855739332801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9780 % Double Excitation Contribution (+/-): 0.1116 % / 3.9104 % ||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 3 | 1 1 | 6 | | 0.975020 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.183506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 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 : 16.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3027 % Double Excitation Contribution (+/-): 1.0946 % / 65.6027 % ||T1||/||T2|| : 0.7066 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 | 16 | | 0.148182 | | 5 3 | 1 1 | 6 | | -0.551117 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.788307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.115417 Printed all double excitations greater than 0.163337 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241355 6.567591 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241355 6.567601 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 -198.861654921312265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1193 % Double Excitation Contribution (+/-): 0.1120 % / 3.7687 % ||T1||/||T2|| : 4.9768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.975749 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.179685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039399 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.394723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3581509997 9.7457844581 2 0.6921409877 18.8341143427 3 1.3918147612 37.8732062164 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.744858813227012 @@ 8 2 -198.410868825270342 @@ 8 3 -197.711195051721234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0298 % Double Excitation Contribution : 99.9702 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.008812 | | 2 7 | 2 1 | 11 | | -0.003571 | | 3 6 | 1 1 | 8 | | 0.008812 | | 3 6 | 2 1 | 9 | | 0.003571 | | 6 3 | 1 1 | 5 | | 0.006807 | | 6 3 | 2 1 | 6 | | 0.003503 | | 7 2 | 1 1 | 3 | | -0.006807 | | 7 2 | 2 1 | 4 | | -0.003503 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.003453 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution : 99.9394 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.013000 | | 3 6 | 1 1 | 8 | | -0.013000 | | 6 3 | 1 1 | 5 | | -0.009773 | | 7 2 | 1 1 | 3 | | -0.009773 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697734 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.004923 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3468 % Double Excitation Contribution : 4.6532 % ||T1||/||T2|| : 4.5267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.681703 | | 3 6 | 1 1 | 8 | | 0.681716 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054271 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104592 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104590 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043142 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= 1.391815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358223 9.747739 2 0.692378 18.840565 3 1.391815 37.873217 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.711194673034441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0298 % Double Excitation Contribution : 99.9702 % ||T1||/||T2|| : 0.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.008814 | | 2 7 | 2 1 | 11 | | -0.003571 | | 3 6 | 1 1 | 8 | | 0.008814 | | 3 6 | 2 1 | 9 | | 0.003571 | | 6 3 | 1 1 | 5 | | 0.006806 | | 6 3 | 2 1 | 6 | | 0.003503 | | 7 2 | 1 1 | 3 | | -0.006806 | | 7 2 | 2 1 | 4 | | -0.003503 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.003453 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution : 99.9394 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.012999 | | 3 6 | 1 1 | 8 | | -0.012999 | | 6 3 | 1 1 | 5 | | -0.009779 | | 7 2 | 1 1 | 3 | | -0.009779 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697727 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.004924 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3478 % Double Excitation Contribution : 4.6522 % ||T1||/||T2|| : 4.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.681709 | | 3 6 | 1 1 | 8 | | 0.681722 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054261 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104581 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104579 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043138 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373181 10.154770 2 0.737490 20.068117 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.737490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372335 10.131764 2 0.735144 20.004285 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372380 10.132970 2 0.735268 20.007658 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.735268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372377 10.132907 2 0.735261 20.007480 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.367748419648336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0313 % Double Excitation Contribution : 99.9687 % ||T1||/||T2|| : 0.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.009137 | | 2 7 | 2 1 | 11 | | -0.003575 | | 3 6 | 1 1 | 8 | | 0.009137 | | 3 6 | 2 1 | 9 | | 0.003575 | | 6 3 | 1 1 | 5 | | 0.006926 | | 7 2 | 1 1 | 3 | | -0.006926 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702874 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.003539 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0767 % Double Excitation Contribution : 99.9233 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.015081 | | 3 6 | 1 1 | 8 | | -0.015081 | | 6 3 | 1 1 | 5 | | -0.010785 | | 7 2 | 1 1 | 3 | | -0.010785 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696117 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.005538 Printed all double excitations greater than 0.199923 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378795 10.307541 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378689 10.304641 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378690 10.304689 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.724319430567789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0319 % Double Excitation Contribution : 99.9681 % ||T1||/||T2|| : 0.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.009255 | | 2 7 | 2 1 | 11 | | -0.003579 | | 3 6 | 1 1 | 8 | | 0.009255 | | 3 6 | 2 1 | 9 | | 0.003579 | | 6 3 | 1 1 | 5 | | 0.006981 | | 7 2 | 1 1 | 3 | | -0.006981 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702879 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.003572 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.351853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3625075413 9.8643319855 2 0.5995449979 16.3144492903 3 1.3485857191 36.6968841437 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.740502271622773 @@ 8 2 -198.503464814982436 @@ 8 3 -197.754424093785616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1198 % Double Excitation Contribution (+/-): 0.0456 % / 99.8346 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.017664 | | 2 7 | 2 1 | 11 | | 0.007283 | | 3 6 | 1 1 | 8 | | 0.017664 | | 3 6 | 2 1 | 9 | | 0.007283 | | 6 3 | 1 1 | 5 | | -0.013571 | | 6 3 | 2 1 | 6 | | -0.007047 | | 7 2 | 1 1 | 3 | | -0.013571 | | 7 2 | 2 1 | 4 | | -0.007047 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.006922 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1987 % Double Excitation Contribution (+/-): 0.0679 % / 99.7333 % ||T1||/||T2|| : 0.0446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.022991 | | 2 7 | 2 1 | 11 | | 0.009144 | | 3 6 | 1 1 | 8 | | -0.022991 | | 3 6 | 2 1 | 9 | | -0.009144 | | 6 3 | 1 1 | 5 | | 0.017917 | | 7 2 | 1 1 | 3 | | -0.017917 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697285 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.008916 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5569 % Double Excitation Contribution (+/-): 0.3966 % / 1.0466 % ||T1||/||T2|| : 8.2640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.682376 | | 3 6 | 1 1 | 8 | | 0.682376 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024026 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= 1.348586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.362586 9.866462 2 0.599816 16.321816 3 1.348579 36.696712 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.754430426020065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1198 % Double Excitation Contribution (+/-): 0.0456 % / 99.8346 % ||T1||/||T2|| : 0.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.017667 | | 2 7 | 2 1 | 11 | | 0.007283 | | 3 6 | 1 1 | 8 | | 0.017667 | | 3 6 | 2 1 | 9 | | 0.007283 | | 6 3 | 1 1 | 5 | | -0.013570 | | 6 3 | 2 1 | 6 | | -0.007047 | | 7 2 | 1 1 | 3 | | -0.013570 | | 7 2 | 2 1 | 4 | | -0.007047 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.006922 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1989 % Double Excitation Contribution (+/-): 0.0679 % / 99.7332 % ||T1||/||T2|| : 0.0446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.023002 | | 2 7 | 2 1 | 11 | | 0.009146 | | 3 6 | 1 1 | 8 | | -0.023002 | | 3 6 | 2 1 | 9 | | -0.009146 | | 6 3 | 1 1 | 5 | | 0.017926 | | 7 2 | 1 1 | 3 | | -0.017926 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697276 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.008920 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5568 % Double Excitation Contribution (+/-): 0.3966 % / 1.0466 % ||T1||/||T2|| : 8.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.682376 | | 3 6 | 1 1 | 8 | | 0.682376 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198552 Printed all double excitations greater than 0.024026 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378043 10.287067 2 0.648321 17.641718 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377170 10.263311 2 0.645820 17.573647 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377215 10.264544 2 0.645950 17.577203 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377213 10.264479 2 0.645944 17.577017 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.457066291530651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1258 % Double Excitation Contribution (+/-): 0.0449 % / 99.8292 % ||T1||/||T2|| : 0.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.018307 | | 2 7 | 2 1 | 11 | | 0.007297 | | 3 6 | 1 1 | 8 | | 0.018307 | | 3 6 | 2 1 | 9 | | 0.007297 | | 6 3 | 1 1 | 5 | | -0.013819 | | 7 2 | 1 1 | 3 | | -0.013819 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.007095 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2550 % Double Excitation Contribution (+/-): 0.0681 % / 99.6770 % ||T1||/||T2|| : 0.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.026994 | | 3 6 | 1 1 | 8 | | -0.026994 | | 6 3 | 1 1 | 5 | | 0.019927 | | 7 2 | 1 1 | 3 | | -0.019927 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695424 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.010099 Printed all double excitations greater than 0.199745 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381857 10.390863 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381781 10.388781 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.721229129886439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1276 % Double Excitation Contribution (+/-): 0.0448 % / 99.8277 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.018472 | | 2 7 | 2 1 | 11 | | 0.007305 | | 3 6 | 1 1 | 8 | | 0.018472 | | 3 6 | 2 1 | 9 | | 0.007305 | | 6 3 | 1 1 | 5 | | -0.013903 | | 7 2 | 1 1 | 3 | | -0.013903 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.007143 Printed all double excitations greater than 0.199872 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6844880677 Total MP2 energy: -199.0850831203 Total CC2 energy: -199.0907953675 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0045626 | 27.33554 | 220475.995 | 91.12 | | ^1Ag | 2 | 1.4946513 | 40.67153 | 328038.031 | 6.76 | | ^1Ag | 3 | 1.4968891 | 40.73242 | 328529.180 | 10.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9079108 | 24.70551 | 199263.378 | 98.91 | | ^3Ag | 2 | 1.3767726 | 37.46389 | 302166.663 | 99.61 | | ^3Ag | 3 | 1.4553213 | 39.60131 | 319406.098 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 | | ^1B3u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 | | ^1B3u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 | | ^3B3u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 | | ^3B3u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 | | ^1B2u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 | | ^1B2u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 | | ^3B2u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 | | ^3B2u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4946513 | 40.67153 | 328038.030 | 3.50 | | ^1B1g | 2 | 1.5043991 | 40.93678 | 330177.440 | 95.83 | | ^1B1g | 3 | 1.5133525 | 41.18042 | 332142.473 | 94.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4553235 | 39.60137 | 319406.581 | 99.22 | | ^3B1g | 2 | 1.4938579 | 40.64994 | 327863.916 | 31.41 | | ^3B1g | 3 | 1.5048894 | 40.95012 | 330285.043 | 96.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5906389 | 16.07210 | 129630.253 | 97.14 | | ^1B1u | 2 | 1.2198602 | 33.19408 | 267728.356 | 88.81 | | ^1B1u | 3 | 1.3887336 | 37.78936 | 304791.791 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2497315 | 6.79554 | 54809.734 | 99.61 | | ^3B1u | 2 | 1.1261588 | 30.64434 | 247163.283 | 98.87 | | ^3B1u | 3 | 1.2880813 | 35.05048 | 282701.172 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 | | ^1B2g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 | | ^1B2g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 | | ^3B2g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 | | ^3B2g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 | | ^1B3g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 | | ^1B3g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 | | ^3B3g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 | | ^3B3g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3815892 | 37.59496 | 303223.784 | 95.64 | | ^1Au | 2 | 1.3887339 | 37.78937 | 304791.856 | 95.34 | | ^1Au | 3 | 1.6337450 | 44.45646 | 358565.581 | 3.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3440476 | 36.57340 | 294984.347 | 98.52 | | ^3Au | 2 | 1.3819780 | 37.60553 | 303309.105 | 98.11 | | ^3Au | 3 | 1.6320786 | 44.41112 | 358199.841 | 24.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0862328086 2 ^1Ag -197.5961441096 3 ^1Ag -197.5939062712 1 ^3Ag -198.1828846037 2 ^3Ag -197.7140227369 3 ^3Ag -197.6354740915 1 ^1B3u -198.9210812257 2 ^1B3u -197.6818945456 3 ^1B3u -197.4806203426 1 ^3B3u -198.9701586868 2 ^3B3u -197.7120240910 3 ^3B3u -197.5027199967 1 ^1B2u -198.9210812257 2 ^1B2u -197.6818945456 3 ^1B2u -197.4806203426 1 ^3B2u -198.9701586868 2 ^3B2u -197.7120240910 3 ^3B2u -197.5027199967 1 ^1B1g -197.5961441132 2 ^1B1g -197.5863962440 3 ^1B1g -197.5774428949 1 ^3B1g -197.6354718883 2 ^3B1g -197.5969374370 3 ^3B1g -197.5859059676 1 ^1B1u -198.5001564696 2 ^1B1u -197.8709352116 3 ^1B1u -197.7020617713 1 ^3B1u -198.8410638400 2 ^3B1u -197.9646365782 3 ^3B1u -197.8027140375 1 ^1B2g -198.7973806466 2 ^1B2g -197.5805749204 3 ^1B2g -197.5345239797 1 ^3B2g -198.8339382982 2 ^3B2g -197.6194920367 3 ^3B2g -197.5571319320 1 ^1B3g -198.7973806466 2 ^1B3g -197.5805749204 3 ^1B3g -197.5345239797 1 ^3B3g -198.8339382982 2 ^3B3g -197.6194920367 3 ^3B3g -197.5571319320 1 ^1Au -197.7092061384 2 ^1Au -197.7020614774 3 ^1Au -197.4570503538 1 ^3Au -197.7467477780 2 ^3Au -197.7088173857 3 ^3Au -197.4587167911 Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0907953675 Total CCSD energy: -199.0934197696 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4409437 | 11.99869 | 96775.964 | 0.07 | | ^1Ag | 2 | 0.4475116 | 12.17741 | 98217.446 | 0.32 | | ^1Ag | 3 | 0.8655741 | 23.55347 | 189971.563 | 49.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8989353 | 24.46127 | 197293.493 | 98.44 | | ^3Ag | 2 | 1.3670620 | 37.19965 | 300035.420 | 99.32 | | ^3Ag | 3 | 1.4488022 | 39.42391 | 317975.333 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 | | ^1B3u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 | | ^1B3u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 | | ^3B3u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 | | ^3B3u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 | | ^1B2u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 | | ^1B2u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 | | ^3B2u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 | | ^3B2u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4409432 | 11.99867 | 96775.847 | 0.04 | | ^1B1g | 2 | 0.9733514 | 26.48624 | 213625.942 | 0.19 | | ^1B1g | 3 | 1.5068019 | 41.00217 | 330704.785 | 96.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4293714 | 11.68379 | 94236.119 | 0.15 | | ^3B1g | 2 | 0.8928012 | 24.29436 | 195947.203 | 0.64 | | ^3B1g | 3 | 1.4488022 | 39.42391 | 317975.334 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5889420 | 16.02593 | 129257.825 | 94.83 | | ^1B1u | 2 | 0.9328328 | 25.38367 | 204733.143 | 0.20 | | ^1B1u | 3 | 0.9601170 | 26.12611 | 210721.316 | 8.58 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2408097 | 6.55277 | 52851.626 | 99.56 | | ^3B1u | 2 | 0.4801664 | 13.06599 | 105384.336 | 0.38 | | ^3B1u | 3 | 1.1100297 | 30.20544 | 243623.357 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 | | ^1B2g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 | | ^1B2g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 | | ^3B2g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 | | ^3B2g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 | | ^1B3g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 | | ^1B3g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 | | ^3B3g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 | | ^3B3g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4752805 | 12.93304 | 104312.021 | 0.04 | | ^1Au | 2 | 0.9328328 | 25.38367 | 204733.142 | 0.20 | | ^1Au | 3 | 1.3947232 | 37.95235 | 306106.352 | 96.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4780815 | 13.00926 | 104926.770 | 0.16 | | ^3Au | 2 | 0.8439881 | 22.96608 | 185233.976 | 0.66 | | ^3Au | 3 | 1.3518529 | 36.78579 | 296697.425 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6524760278 2 ^1Ag -198.6459081535 3 ^1Ag -198.2278456333 1 ^3Ag -198.1944844659 2 ^3Ag -197.7263577953 3 ^3Ag -197.6446175348 1 ^1B3u -198.9295544238 2 ^1B3u -198.1938540544 3 ^1B3u -197.7543685186 1 ^3B3u -198.9756333139 2 ^3B3u -198.2520879129 3 ^3B3u -197.8286888351 1 ^1B2u -198.9295544238 2 ^1B2u -198.1938540544 3 ^1B2u -197.7543685186 1 ^3B2u -198.9756333139 2 ^3B2u -198.2520879129 3 ^3B2u -197.8286888351 1 ^1B1g -198.6524765643 2 ^1B1g -198.1200683482 3 ^1B1g -197.5866178834 1 ^3B1g -198.6640484122 2 ^3B1g -198.2006186106 3 ^3B1g -197.6446175308 1 ^1B1u -198.5044777793 2 ^1B1u -198.1605869262 3 ^1B1u -198.1333028015 1 ^3B1u -198.8526100384 2 ^3B1u -198.6132533987 3 ^3B1u -197.9833900693 1 ^1B2g -198.8235050611 2 ^1B2g -198.2948236997 3 ^1B2g -197.7612467345 1 ^3B2g -198.8467718721 2 ^3B2g -198.3732059891 3 ^3B2g -197.7381097629 1 ^1B3g -198.8235050611 2 ^1B3g -198.2948236997 3 ^1B3g -197.7612467345 1 ^3B3g -198.8467718721 2 ^3B3g -198.3732059891 3 ^3B3g -197.7381097629 1 ^1Au -198.6181392247 2 ^1Au -198.1605869269 3 ^1Au -197.6986965923 1 ^3Au -198.6153382231 2 ^3Au -198.2494316680 3 ^3Au -197.7415668217 Total SCF energy: -198.6844880677 Total RSTAR energy: -199.0934197696 Total CC3 energy: -199.1030098129 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3375515 | 9.18524 | 74083.997 | 0.06 | | ^1Ag | 2 | 0.3478334 | 9.46503 | 76340.614 | 0.24 | | ^1Ag | 3 | 0.7714611 | 20.99252 | 169316.140 | 25.39 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8984083 | 24.44693 | 197177.833 | 98.18 | | ^3Ag | 2 | 1.3622126 | 37.06769 | 298971.116 | 98.98 | | ^3Ag | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 | | ^1B3u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 | | ^1B3u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 | | ^3B3u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 | | ^3B3u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 | | ^1B2u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 | | ^1B2u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 | | ^3B2u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 | | ^3B2u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3375514 | 9.18524 | 74083.971 | 0.03 | | ^1B1g | 2 | 0.7827271 | 21.29909 | 171788.749 | 0.08 | | ^1B1g | 3 | 1.5010895 | 40.84672 | 329451.055 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3211773 | 8.73968 | 70490.265 | 0.12 | | ^3B1g | 2 | 0.7061116 | 19.21427 | 154973.579 | 0.26 | | ^3B1g | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5722276 | 15.57111 | 125589.443 | 93.71 | | ^1B1u | 2 | 0.7352617 | 20.00749 | 161371.279 | 0.08 | | ^1B1u | 3 | 0.7904770 | 21.50997 | 173489.656 | 4.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2432502 | 6.61917 | 53387.246 | 99.53 | | ^3B1u | 2 | 0.3842273 | 10.45536 | 84328.142 | 0.60 | | ^3B1u | 3 | 1.1034581 | 30.02662 | 242181.068 | 96.07 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 | | ^1B2g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 | | ^1B2g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 | | ^3B2g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 | | ^3B2g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 | | ^1B3g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 | | ^1B3g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 | | ^3B3g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 | | ^3B3g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3786904 | 10.30469 | 83112.931 | 0.03 | | ^1Au | 2 | 0.7352614 | 20.00748 | 161371.222 | 0.08 | | ^1Au | 3 | 1.3918151 | 37.87322 | 305468.112 | 95.35 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3817807 | 10.38878 | 83791.174 | 0.13 | | ^3Au | 2 | 0.6459435 | 17.57702 | 141768.215 | 0.25 | | ^3Au | 3 | 1.3485794 | 36.69671 | 295978.961 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7654582824 2 ^1Ag -198.7551763802 3 ^1Ag -198.3315487075 1 ^3Ag -198.2046014937 2 ^3Ag -197.7407971669 3 ^3Ag -197.6604074205 1 ^1B3u -198.9416434064 2 ^1B3u -198.3133509920 3 ^1B3u -197.8887193766 1 ^3B3u -198.9852756956 2 ^3B3u -198.3734791739 3 ^3B3u -197.9731124273 1 ^1B2u -198.9416434064 2 ^1B2u -198.3133509920 3 ^1B2u -197.8887193766 1 ^3B2u -198.9852756956 2 ^3B2u -198.3734791739 3 ^3B2u -197.9731124273 1 ^1B1g -198.7654584030 2 ^1B1g -198.3202826717 3 ^1B1g -197.6019203444 1 ^3B1g -198.7818325287 2 ^3B1g -198.3968982267 3 ^3B1g -197.6604074204 1 ^1B1u -198.5307822024 2 ^1B1u -198.3677481567 3 ^1B1u -198.3125327704 1 ^3B1u -198.8597596206 2 ^3B1u -198.7187825239 3 ^3B1u -197.9995516659 1 ^1B2g -198.8438934908 2 ^1B2g -198.4062335966 3 ^1B2g -197.8858519311 1 ^3B2g -198.8616549213 2 ^3B2g -198.4908557393 3 ^3B2g -197.8677588369 1 ^1B3g -198.8438934908 2 ^1B3g -198.4062335966 3 ^1B3g -197.8858519311 1 ^3B3g -198.8616549213 2 ^3B3g -198.4908557393 3 ^3B3g -197.8677588369 1 ^1Au -198.7243194306 2 ^1Au -198.3677484196 3 ^1Au -197.7111946730 1 ^3Au -198.7212291299 2 ^3Au -198.4570662915 3 ^3Au -197.7544304260 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1571.631 320.427 Date and time (Linux) : Wed Oct 9 10:07:48 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 12 seconds Total wall time used in DALTON: 5 minutes 21 seconds Date and time (Linux) : Wed Oct 9 10:07:48 2019 Host name : nazare090.cluster