************************************************************************ *************** 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 12:05:31 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-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-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.60000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 27.238885 0.000000 1.000000 0.000000 IC 27.238885 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 18553.59 MHz ( 0.618881 cm-1) @ Nuclear repulsion energy : 25.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.28 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.09 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 -26.384124 -1.680070 -0.797396 Huckel EHT eigenvalues for symmetry : 2 -0.771939 Huckel EHT eigenvalues for symmetry : 3 -0.771939 Huckel EHT eigenvalues for symmetry : 5 -26.382901 -1.506602 -0.619306 Huckel EHT eigenvalues for symmetry : 6 -0.688061 Huckel EHT eigenvalues for symmetry : 7 -0.688061 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:05:31 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -198.624021005 1.36D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002454 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.685375356 2.68D-01 -6.14D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002428 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.688070248 5.23D-02 -2.69D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002779 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.688306918 1.52D-02 -2.37D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002506 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.688320895 3.53D-03 -1.40D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002595 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.688321429 5.93D-04 -5.33D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002557 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.688321447 6.14D-05 -1.79D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002562 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.688321447 4.91D-06 -2.20D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002562 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.688321447 6.21D-07 -2.07D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.688321446944 6.21D-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 -26.44679909 -1.67305988 -0.65857522 0.67520065 0.99750311 1.94846224 2.16509105 3.19123965 3.78478894 7.15731318 7.27690094 8.71961346 8.73026397 9.06854443 13.12101394 22.11404154 2 B3u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916 7.33078255 8.59790168 8.83145536 3 B2u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916 7.33078255 8.59790168 8.83145536 4 B1g 2.16509105 7.27690094 8.73026397 5 B1u -26.44665953 -1.55245512 -0.06594975 0.76162191 1.17719197 2.25232294 3.09752019 3.38424243 4.42701666 7.30974193 7.41297313 8.79197862 9.00487763 10.14242722 14.05563906 22.13749932 6 B2g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904 7.35882022 8.97803274 9.02239881 7 B3g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904 7.35882022 8.97803274 9.02239881 8 Au 2.25232294 7.30974193 8.79197862 E(LUMO) : -0.06594975 au (symmetry 5) - E(HOMO) : -0.65857522 au (symmetry 1) ------------------------------------------ gap : 0.59262547 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.126 0.025 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.688321446944 @ Nuclear repulsion: 25.312500000000 @ Electronic energy: -224.000821446944 @ Final gradient norm: 0.000000620813 Date and time (Linux) : Wed Oct 9 12:05:31 2019 Host name : nazare078.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 0.7037 -0.0038 0.0069 0.0371 -0.0144 0.1080 0.0000 2 F :s -0.0121 0.6757 0.1280 -0.2186 0.0161 0.5677 0.0000 3 F :s 0.0039 0.0047 -0.0024 -0.5057 0.1006 -0.1358 -0.0000 4 F :s 0.0014 -0.0134 0.0211 2.0820 -0.1972 0.0223 0.0000 5 F :pz -0.0012 -0.0316 0.6088 -0.0221 -0.1592 -0.5040 -0.0000 6 F :pz 0.0004 -0.0161 0.0334 -0.1163 -1.1088 0.4173 0.0000 7 F :pz 0.0004 0.0024 0.0278 0.2113 0.9500 0.2054 0.0000 8 F :dxx 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 0.0042 9 F :dyy 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 -0.0042 10 F :dzz 0.0008 0.0008 -0.0020 -0.0499 0.0064 -0.0190 -0.0000 11 F :dxx 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 -0.3534 12 F :dyy 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 0.3534 13 F :dzz 0.0015 0.0062 -0.0176 -0.3805 0.1525 -0.4547 -0.0000 14 F :fxxz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 0.0024 15 F :fyyz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 -0.0024 16 F :fzzz 0.0001 0.0005 -0.0001 0.0102 0.0721 -0.0272 -0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6437 -0.0956 -0.0600 -0.0000 -0.0421 -0.0000 2 F :s 2.9291 -0.4239 -0.1356 -0.0000 -0.1860 -0.0000 3 F :s -0.9590 0.1055 0.0409 0.0000 0.0579 0.0000 4 F :s 0.7125 -0.0800 0.1871 -0.0000 -0.0633 0.0000 5 F :pz -0.1661 -2.4205 -0.3295 0.0000 0.2226 0.0000 6 F :pz 0.3589 4.0766 0.1917 0.0000 0.6784 -0.0000 7 F :pz -0.0412 0.1028 0.0402 -0.0000 -0.1462 -0.0000 8 F :dxx -0.1391 0.0129 0.0196 -0.0047 -0.2038 -0.4089 9 F :dyy -0.1391 0.0129 0.0196 0.0047 -0.2038 0.4089 10 F :dzz -0.1286 0.0304 -0.0048 0.0000 0.4471 0.0000 11 F :dxx -0.8292 0.0260 -0.0324 -0.0018 0.1506 0.2007 12 F :dyy -0.8292 0.0260 -0.0324 0.0018 0.1506 -0.2007 13 F :dzz -0.6605 0.1814 -0.0470 -0.0000 -0.1388 0.0000 14 F :fxxz -0.0308 -0.3062 0.2950 -0.3533 -0.1202 0.0050 15 F :fyyz -0.0308 -0.3062 0.2950 0.3533 -0.1202 -0.0050 16 F :fzzz -0.0171 -0.2783 -0.1498 -0.0000 -0.1762 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6973 -0.2610 0.0824 -2.4540 -0.0690 -0.0000 0.0302 2 F :px -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183 3 F :px -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006 4 F :dxz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960 5 F :dxz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639 6 F :fxxx -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779 7 F :fxyy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779 8 F :fxzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332 Orbital 8 1 F :px 0.0406 2 F :px 3.1945 3 F :px -0.4163 4 F :dxz -0.1438 5 F :dxz 0.0690 6 F :fxxx -0.5301 7 F :fxyy -0.5301 8 F :fxzz -0.5562 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6973 -0.2610 0.0824 -2.4540 -0.0690 0.0000 0.0302 2 F :py -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183 3 F :py -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006 4 F :dyz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960 5 F :dyz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639 6 F :fxxy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779 7 F :fyyy -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779 8 F :fyzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332 Orbital 8 1 F :py 0.0406 2 F :py 3.1945 3 F :py -0.4163 4 F :dyz -0.1438 5 F :dyz 0.0690 6 F :fxxy -0.5301 7 F :fyyy -0.5301 8 F :fyzz -0.5562 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0084 0.0093 0.8178 2 F :dxy 0.7068 0.0037 -0.4013 3 F :fxyz -0.0049 0.7067 -0.0101 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0012 0.0011 0.0323 -0.0584 0.0000 -0.0937 2 F :s -0.0124 0.7179 -0.1333 -0.1220 -0.3948 -0.0000 -0.3834 3 F :s 0.0041 0.0042 -0.0089 -0.3378 -0.5656 -0.0000 -0.2503 4 F :s 0.0007 0.0006 -0.0569 1.2736 3.4583 0.0000 2.0448 5 F :pz -0.0010 0.0527 0.7214 -0.2012 0.0503 0.0000 -0.6442 6 F :pz 0.0001 -0.0009 -0.0445 -0.6454 0.7061 -0.0000 1.2701 7 F :pz 0.0006 -0.0079 0.1738 0.8449 -1.6570 -0.0000 -0.9984 8 F :dxx 0.0010 0.0010 -0.0017 -0.0361 -0.0414 -0.0018 -0.0177 9 F :dyy 0.0010 0.0010 -0.0017 -0.0361 -0.0414 0.0018 -0.0177 10 F :dzz 0.0008 -0.0001 -0.0003 -0.0320 -0.0556 0.0000 -0.0010 11 F :dxx 0.0018 0.0019 -0.0065 -0.2299 -0.4265 0.3567 -0.4490 12 F :dyy 0.0018 0.0019 -0.0065 -0.2299 -0.4265 -0.3567 -0.4490 13 F :dzz 0.0016 -0.0009 0.0005 -0.2553 -0.4307 0.0000 0.3101 14 F :fxxz 0.0001 -0.0002 0.0038 0.0440 -0.0419 0.0008 -0.0985 15 F :fyyz 0.0001 -0.0002 0.0038 0.0440 -0.0419 -0.0008 -0.0985 16 F :fzzz 0.0001 0.0002 0.0045 0.0447 -0.0482 -0.0000 -0.0839 Orbital 8 9 10 11 12 1 F :s -0.6059 0.1222 0.0000 0.1528 0.0000 2 F :s -2.7979 0.6818 0.0000 0.4423 0.0000 3 F :s 1.0455 -0.2632 -0.0000 -0.1793 -0.0000 4 F :s -1.6001 0.7670 -0.0000 -0.0939 0.0000 5 F :pz -0.6355 -2.4034 0.0000 0.2512 0.0000 6 F :pz 0.9712 3.8517 0.0000 0.5145 -0.0000 7 F :pz 0.4474 0.0335 0.0000 -0.1962 -0.0000 8 F :dxx 0.1405 -0.0194 0.0100 -0.0842 0.4103 9 F :dyy 0.1405 -0.0194 -0.0100 -0.0842 -0.4103 10 F :dzz 0.1343 -0.0453 -0.0000 0.0634 -0.0000 11 F :dxx 0.8935 -0.2234 -0.0025 -0.0197 -0.2082 12 F :dyy 0.8935 -0.2234 0.0025 -0.0197 0.2082 13 F :dzz 0.7785 -0.3821 0.0000 -0.0402 -0.0000 14 F :fxxz -0.0773 -0.2281 -0.3536 0.1286 0.0096 15 F :fyyz -0.0773 -0.2281 0.3536 0.1286 -0.0096 16 F :fzzz -0.0717 -0.2848 -0.0000 -0.2913 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815 2 F :px -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236 3 F :px -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332 4 F :dxz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734 5 F :dxz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365 6 F :fxxx 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111 7 F :fxyy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111 8 F :fxzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356 Orbital 8 1 F :px 0.0243 2 F :px -2.3347 3 F :px 0.2942 4 F :dxz -0.5968 5 F :dxz 0.3417 6 F :fxxx 0.4007 7 F :fxyy 0.4007 8 F :fxzz 0.3167 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815 2 F :py -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236 3 F :py -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332 4 F :dyz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734 5 F :dyz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365 6 F :fxxy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111 7 F :fyyy 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111 8 F :fyzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356 Orbital 8 1 F :py 0.0243 2 F :py -2.3347 3 F :py 0.2942 4 F :dyz -0.5968 5 F :dyz 0.3417 6 F :fxxy 0.4007 7 F :fyyy 0.4007 8 F :fyzz 0.3167 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0037 -0.0200 -0.8206 2 F :dxy 0.7134 0.0051 0.4163 3 F :fxyz 0.0016 0.7072 -0.0192 Total CPU time used in SIRIUS : 0.16 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 12:05:31 2019 Host name : nazare078.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 -26.4468 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4467 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 : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2476155785884089 Iter. 1: Coupled cluster CC2 energy : -199.2476046845848145 Iter. 2: Coupled cluster CC2 energy : -199.2586364052527870 Iter. 3: Coupled cluster CC2 energy : -199.2617237528667999 Iter. 4: Coupled cluster CC2 energy : -199.2616895260435399 Iter. 5: Coupled cluster CC2 energy : -199.2616803283142417 Iter. 6: Coupled cluster CC2 energy : -199.2616901763855708 Iter. 7: Coupled cluster CC2 energy : -199.2616914119790295 Iter. 8: Coupled cluster CC2 energy : -199.2616911420880399 Iter. 9: Coupled cluster CC2 energy : -199.2616911354801630 CC2 energy converged to within 0.10D-07 is -199.261691135480 Final 2-norm of the CC vector function: 1.46269461D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total MP2 energy: -199.2476155786 Total CC2 energy: -199.2616911355 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8942785178 24.3345563378 2 1.0296943117 28.0194075347 3 1.0395247955 28.2869086068 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.367412617710130 @@ 1 2 -198.231996823773216 @@ 1 3 -198.222166339955635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6848 % Double Excitation Contribution : 19.3152 % ||T1||/||T2|| : 2.0438 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 | 41 | | -0.877154 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.226745 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.320055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.179649 Printed all double excitations greater than 0.087898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1150 % Double Excitation Contribution : 8.8850 % ||T1||/||T2|| : 3.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.913013 | | 1 1 | 2 2 | 15 | | -0.224896 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.060608 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.229839 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.080434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7145 % Double Excitation Contribution : 12.2855 % ||T1||/||T2|| : 2.6720 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 | 27 | | -0.559718 | | 3 3 | 1 1 | 34 | | -0.559718 | | 6 6 | 1 1 | 55 | | 0.312469 | | 7 7 | 1 1 | 62 | | 0.312469 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.109386 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.109386 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.177180 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.177180 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.076036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.187312 Printed all double excitations greater than 0.070101 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8339365810 22.6925687131 2 0.9643181911 26.2404327995 3 1.0004563424 27.2238019177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.427754554452576 @@ 1 2 -198.297372944350883 @@ 1 3 -198.261234793103910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3325 % Double Excitation Contribution (+/-): 0.2714 % / 1.3961 % ||T1||/||T2|| : 7.6791 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 | 41 | | 0.971432 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.070393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9357 % Double Excitation Contribution (+/-): 0.9081 % / 1.1562 % ||T1||/||T2|| : 6.8879 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 | 27 | | 0.654407 | | 3 3 | 1 1 | 34 | | 0.654386 | | 6 6 | 1 1 | 55 | | 0.202319 | | 7 7 | 1 1 | 62 | | 0.202309 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.055568 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.055565 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.063347 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.063344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution (+/-): 1.3162 % / 1.8900 % ||T1||/||T2|| : 5.4945 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 | 27 | | 0.691749 | | 3 3 | 1 1 | 34 | | -0.691729 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.069723 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.069719 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.076644 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.076638 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.036469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0874093728 2.3785300262 2 0.9065346516 24.6680627050 3 0.9444008630 25.6984547305 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.174281762704140 @@ 2 2 -198.355156483854188 @@ 2 3 -198.317290272511372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9164 % Double Excitation Contribution : 7.0836 % ||T1||/||T2|| : 3.6217 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 | 38 | | 0.959610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.213795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3972 % Double Excitation Contribution : 12.6028 % ||T1||/||T2|| : 2.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.814098 | | 5 6 | 2 1 | 39 | | -0.453017 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.071196 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.164689 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.243858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186973 Printed all double excitations greater than 0.071001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.499491 | | 5 6 | 2 1 | 39 | | 0.832297 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.129035 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0511259277 1.3912072616 2 0.8879911049 24.1634671297 3 0.9173594290 24.9626198809 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.210565207786715 @@ 2 2 -198.373700030609967 @@ 2 3 -198.344331706491033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2326 % Double Excitation Contribution (+/-): 0.3251 % / 1.4423 % ||T1||/||T2|| : 7.4553 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 | 38 | | 0.985042 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089702 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5875 % Double Excitation Contribution (+/-): 1.3552 % / 2.0573 % ||T1||/||T2|| : 5.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.969058 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.097774 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.106770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1065 % Double Excitation Contribution (+/-): 1.5354 % / 2.3581 % ||T1||/||T2|| : 4.9683 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 | 39 | | 0.973329 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.049431 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.095365 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.100546 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.058878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0874093728 2.3785300262 2 0.9065346516 24.6680627050 3 0.9444008630 25.6984547305 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.174281762704140 @@ 3 2 -198.355156483854188 @@ 3 3 -198.317290272511372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9164 % Double Excitation Contribution : 7.0836 % ||T1||/||T2|| : 3.6217 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 | 41 | | 0.959610 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.213795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3972 % Double Excitation Contribution : 12.6028 % ||T1||/||T2|| : 2.6334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.814098 | | 5 7 | 2 1 | 42 | | -0.453017 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.164689 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.071196 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.243858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186973 Printed all double excitations greater than 0.071001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.499491 | | 5 7 | 2 1 | 42 | | 0.832297 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.129035 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0511259277 1.3912072616 2 0.8879911049 24.1634671297 3 0.9173594290 24.9626198809 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.210565207786715 @@ 3 2 -198.373700030609967 @@ 3 3 -198.344331706491033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2326 % Double Excitation Contribution (+/-): 0.3251 % / 1.4423 % ||T1||/||T2|| : 7.4553 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 | 41 | | 0.985042 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089702 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5875 % Double Excitation Contribution (+/-): 1.3552 % / 2.0573 % ||T1||/||T2|| : 5.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.969058 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.097774 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.106770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1065 % Double Excitation Contribution (+/-): 1.5354 % / 2.3581 % ||T1||/||T2|| : 4.9683 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 | 42 | | 0.973329 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.049431 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.095365 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.100546 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.058878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0198746050 27.7521997233 2 1.0211982232 27.7882172070 3 1.1182118935 30.4280934633 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.241816530456532 @@ 4 2 -198.240492912246026 @@ 4 3 -198.143479241937712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7980 % Double Excitation Contribution : 9.2020 % ||T1||/||T2|| : 3.1412 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 | 14 | | 0.671018 | | 3 2 | 1 1 | 7 | | -0.671314 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.072782 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.072748 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.164965 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.164890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.190576 Printed all double excitations greater than 0.060669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2330 % Double Excitation Contribution : 9.7670 % ||T1||/||T2|| : 3.0395 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 | 14 | | 0.666530 | | 3 2 | 1 1 | 7 | | 0.666306 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.077600 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.077626 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.167144 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.167199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.189982 Printed all double excitations greater than 0.062504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4072 % Double Excitation Contribution : 6.5928 % ||T1||/||T2|| : 3.7640 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 | 31 | | 0.673425 | | 7 6 | 1 1 | 24 | | -0.673705 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.131978 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.131923 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.053779 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.053759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051353 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0004552425 27.2237719891 2 1.0198014413 27.7502088374 3 1.0987181718 29.8976423119 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.261235892958837 @@ 4 2 -198.241889694168663 @@ 4 3 -198.162972963657893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution (+/-): 1.3162 % / 1.8900 % ||T1||/||T2|| : 5.4945 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 | 14 | | 0.691732 | | 3 2 | 1 1 | 7 | | 0.691744 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.069722 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.069721 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.076642 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.076640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8071 % Double Excitation Contribution (+/-): 1.7325 % / 2.4604 % ||T1||/||T2|| : 4.7801 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 | 14 | | 0.689367 | | 3 2 | 1 1 | 7 | | -0.689362 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.077494 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.077495 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.084748 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.084749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3477 % Double Excitation Contribution (+/-): 1.5382 % / 2.1141 % ||T1||/||T2|| : 5.1362 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 | 31 | | 0.693236 | | 7 6 | 1 1 | 24 | | 0.693340 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.041310 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.041305 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.066938 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.072677 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.066929 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.072668 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.042751 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.042749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038222 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4724898113 12.8571017905 2 0.9678187675 26.3356883286 3 0.9910750066 26.9685227852 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.789201324182301 @@ 5 2 -198.293872367960944 @@ 5 3 -198.270616128891817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6840 % Double Excitation Contribution : 3.3160 % ||T1||/||T2|| : 5.3997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.935827 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.050579 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.066510 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.057321 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.044988 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.044988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.196656 Printed all double excitations greater than 0.036420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0883 % Double Excitation Contribution : 7.9117 % ||T1||/||T2|| : 3.4117 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 | 56 | | -0.677863 | | 3 7 | 1 1 | 63 | | 0.677863 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.145282 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.145282 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.067059 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.067059 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068903 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9530 % Double Excitation Contribution : 13.0470 % ||T1||/||T2|| : 2.5816 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 | 56 | | -0.365613 | | 3 7 | 1 1 | 63 | | -0.365613 | | 5 1 | 1 1 | 1 | | 0.730082 | | 5 1 | 2 2 | 16 | | 0.235352 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.096277 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.096277 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.252437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.186497 Printed all double excitations greater than 0.072241 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 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 0.1009258567 2.7463322637 2 0.9117040206 24.8087283901 3 0.9449908175 25.7145082088 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.160765278767144 @@ 5 2 -198.349987114888307 @@ 5 3 -198.316700318020082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5395 % Double Excitation Contribution (+/-): 0.1122 % / 0.3484 % ||T1||/||T2|| : 14.7014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.020408 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.015298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8602 % Double Excitation Contribution (+/-): 0.8658 % / 1.2740 % ||T1||/||T2|| : 6.7626 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 | 56 | | -0.631492 | | 3 7 | 1 1 | 63 | | -0.631492 | | 5 1 | 1 1 | 1 | | -0.352661 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.060046 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.060046 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.051794 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.051794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0858 % Double Excitation Contribution (+/-): 0.4085 % / 1.5057 % ||T1||/||T2|| : 7.1582 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 | 56 | | 0.250721 | | 3 7 | 1 1 | 63 | | 0.250721 | | 5 1 | 1 1 | 1 | | -0.909853 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.070014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027671 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.848 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461089395 3.9758264897 2 0.8552464637 23.2724401168 3 0.9899635560 26.9382786759 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.115582195961679 @@ 6 2 -198.406444671822527 @@ 6 3 -198.271727579491596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4668 % Double Excitation Contribution : 8.5332 % ||T1||/||T2|| : 3.2740 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 | 15 | | 0.952383 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.241375 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191277 Printed all double excitations greater than 0.058423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2364 % Double Excitation Contribution : 8.7636 % ||T1||/||T2|| : 3.2266 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 | 39 | | 0.948470 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.207205 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.062033 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.096975 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9358 % Double Excitation Contribution : 9.0642 % ||T1||/||T2|| : 3.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.942263 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.074496 | | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.075970 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.210119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060214 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192082204 3.2438206860 2 0.8360820940 22.7509510896 3 0.9737836446 26.4980008897 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.142482915090739 @@ 6 2 -198.425609041529356 @@ 6 3 -198.287907490912147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0208 % Double Excitation Contribution (+/-): 0.3081 % / 1.6711 % ||T1||/||T2|| : 7.0375 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 | 15 | | 0.984334 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.100197 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7718 % Double Excitation Contribution (+/-): 1.2804 % / 1.9478 % ||T1||/||T2|| : 5.4752 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 | 39 | | 0.975727 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.098892 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.037327 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.091190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9553 % Double Excitation Contribution (+/-): 1.5693 % / 2.4754 % ||T1||/||T2|| : 4.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.972807 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.050728 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.101834 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.108233 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.042018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040223 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.851 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461089395 3.9758264897 2 0.8552464637 23.2724401168 3 0.9899635560 26.9382786759 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.115582195961679 @@ 7 2 -198.406444671822527 @@ 7 3 -198.271727579491568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4668 % Double Excitation Contribution : 8.5332 % ||T1||/||T2|| : 3.2740 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 | 18 | | 0.952383 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.241375 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191277 Printed all double excitations greater than 0.058423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2364 % Double Excitation Contribution : 8.7636 % ||T1||/||T2|| : 3.2266 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 | 42 | | 0.948470 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.207205 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.062033 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.096975 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191035 Printed all double excitations greater than 0.059207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9358 % Double Excitation Contribution : 9.0642 % ||T1||/||T2|| : 3.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.942263 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.074496 | | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.075970 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.210119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190721 Printed all double excitations greater than 0.060214 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1192082204 3.2438206860 2 0.8360820940 22.7509510896 3 0.9737836446 26.4980008897 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.142482915090739 @@ 7 2 -198.425609041529356 @@ 7 3 -198.287907490912147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0208 % Double Excitation Contribution (+/-): 0.3081 % / 1.6711 % ||T1||/||T2|| : 7.0375 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 | 18 | | 0.984334 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.100197 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7718 % Double Excitation Contribution (+/-): 1.2804 % / 1.9478 % ||T1||/||T2|| : 5.4752 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 | 42 | | 0.975727 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.098892 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.037327 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.091190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196745 Printed all double excitations greater than 0.035934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9553 % Double Excitation Contribution (+/-): 1.5693 % / 2.4754 % ||T1||/||T2|| : 4.8707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.972807 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.050728 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.101834 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.108233 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.042018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195914 Printed all double excitations greater than 0.040223 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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. 31 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9667159178 26.3056782615 2 0.9678194637 26.3357072737 3 1.1710975650 31.8671857893 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.294975217665638 @@ 8 2 -198.293871671740447 @@ 8 3 -198.090593570451887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3245 % Double Excitation Contribution : 7.6755 % ||T1||/||T2|| : 3.4682 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 | 31 | | 0.678695 | | 3 6 | 1 1 | 24 | | -0.678995 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144472 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144405 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.065607 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.065577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0882 % Double Excitation Contribution : 7.9118 % ||T1||/||T2|| : 3.4116 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 | 31 | | 0.677993 | | 3 6 | 1 1 | 24 | | 0.677731 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.145251 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.145304 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.067053 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.067080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191925 Printed all double excitations greater than 0.056256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7280 % Double Excitation Contribution : 8.2720 % ||T1||/||T2|| : 3.3300 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 | 14 | | 0.674331 | | 7 2 | 1 1 | 7 | | -0.671641 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.063474 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.063722 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.152210 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.152824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.191550 Printed all double excitations greater than 0.057522 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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. 31 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9476027952 25.7855837377 2 0.9671846085 26.3184319831 3 1.1526439905 31.3650384839 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.314088340312907 @@ 8 2 -198.294506527009162 @@ 8 3 -198.109047144940490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0709 % Double Excitation Contribution (+/-): 1.2006 % / 1.7285 % ||T1||/||T2|| : 5.7567 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 | 31 | | 0.694304 | | 3 6 | 1 1 | 24 | | 0.694317 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.069768 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.069766 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.064141 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.064140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5849 % Double Excitation Contribution (+/-): 1.4018 % / 2.0133 % ||T1||/||T2|| : 5.3181 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 | 31 | | 0.694357 | | 3 6 | 1 1 | 24 | | -0.694320 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.073898 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.073901 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.068079 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.068082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0173 % Double Excitation Contribution (+/-): 1.6538 % / 2.3290 % ||T1||/||T2|| : 4.9100 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 | 14 | | 0.692010 | | 7 2 | 1 1 | 7 | | 0.692033 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.073062 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.080125 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.073058 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.080120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195977 Printed all double excitations greater than 0.039913 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2616911354801630 Iter. 1: Coupled cluster CCSD energy : -199.2298593351339946 Iter. 2: Coupled cluster CCSD energy : -199.2411775427647740 Iter. 3: Coupled cluster CCSD energy : -199.2502591340804088 Iter. 4: Coupled cluster CCSD energy : -199.2511992347868386 Iter. 5: Coupled cluster CCSD energy : -199.2514026329874355 Iter. 6: Coupled cluster CCSD energy : -199.2514216346537808 Iter. 7: Coupled cluster CCSD energy : -199.2514162883128392 Iter. 8: Coupled cluster CCSD energy : -199.2513924562923648 Iter. 9: Coupled cluster CCSD energy : -199.2513897341530082 Iter. 10: Coupled cluster CCSD energy : -199.2513890384848594 Iter. 11: Coupled cluster CCSD energy : -199.2513885015708865 Iter. 12: Coupled cluster CCSD energy : -199.2513885849143946 Iter. 13: Coupled cluster CCSD energy : -199.2513885524009538 Iter. 14: Coupled cluster CCSD energy : -199.2513885356523815 Iter. 15: Coupled cluster CCSD energy : -199.2513885659136008 Iter. 16: Coupled cluster CCSD energy : -199.2513885801559752 Iter. 17: Coupled cluster CCSD energy : -199.2513885786852370 CCSD energy converged to within 0.10D-07 is -199.251388578685 Final 2-norm of the CC vector function: 1.87902753D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2616911355 Total CCSD energy: -199.2513885787 +--------------------------------------------+ ! 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: 12175 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 0.2872074041 7.8153110218 2 0.6559434068 17.8491280613 3 0.8255983666 22.4656743562 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.964181174553346 @@ 1 2 -198.595445171927850 @@ 1 3 -198.425790212101333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1189 % Double Excitation Contribution : 99.8811 % ||T1||/||T2|| : 0.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.012919 | | 3 3 | 1 1 | 34 | | 0.012919 | | 5 5 | 1 1 | 41 | | 0.017617 | | 6 6 | 1 1 | 55 | | -0.014740 | | 7 7 | 1 1 | 62 | | -0.014740 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551047 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551047 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423177 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.006896 Printed all double excitations greater than 0.199881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2575 % Double Excitation Contribution : 83.7425 % ||T1||/||T2|| : 0.4406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.167304 | | 1 1 | 3 2 | 16 | | -0.102093 | | 5 5 | 1 1 | 41 | | -0.341758 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.848912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.080641 Printed all double excitations greater than 0.183022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6716 % Double Excitation Contribution : 95.3284 % ||T1||/||T2|| : 0.2214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.068391 | | 1 1 | 2 2 | 15 | | -0.068382 | | 2 2 | 1 1 | 27 | | -0.052118 | | 3 3 | 1 1 | 34 | | -0.052118 | | 5 5 | 1 1 | 41 | | 0.173276 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.362443 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.362443 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.302566 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.470721 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.470721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9177 Printed all single excitations greater than 0.043228 Printed all double excitations greater than 0.195273 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.8208765942 22.3371883940 2 0.9692317549 26.3741376712 3 1.0138653146 27.5886786138 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.430511984475402 @@ 1 2 -198.282156823779246 @@ 1 3 -198.237523264046729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2566 % Double Excitation Contribution (+/-): 0.1654 % / 2.5780 % ||T1||/||T2|| : 5.9540 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 | 41 | | 0.966009 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.113958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3991 % Double Excitation Contribution (+/-): 0.3504 % / 1.2505 % ||T1||/||T2|| : 7.8399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.227684 | | 2 2 | 1 1 | 27 | | 0.591264 | | 3 3 | 1 1 | 34 | | 0.591264 | | 6 6 | 1 1 | 55 | | 0.320610 | | 7 7 | 1 1 | 62 | | 0.320610 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026772 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.038443 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026772 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.038443 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.047241 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.047241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0588 % Double Excitation Contribution (+/-): 0.2352 % / 1.7061 % ||T1||/||T2|| : 7.1073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.959588 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.086289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.0769531496 2.0940017206 2 0.6597502680 17.9527180240 3 0.9478767184 25.7930375681 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.174435429061390 @@ 2 2 -198.591638310728371 @@ 2 3 -198.303511860285425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1093 % Double Excitation Contribution : 12.8907 % ||T1||/||T2|| : 2.5995 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 | 38 | | 0.928887 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.186665 Printed all double excitations greater than 0.071807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1041 % Double Excitation Contribution : 87.8959 % ||T1||/||T2|| : 0.3711 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 | 16 | | -0.110439 | | 5 6 | 1 1 | 38 | | 0.315800 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.899020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.069582 Printed all double excitations greater than 0.187506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0573 % Double Excitation Contribution : 5.9427 % ||T1||/||T2|| : 3.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.810051 | | 5 6 | 2 1 | 39 | | 0.530810 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.061802 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.121438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193966 Printed all double excitations greater than 0.048755 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.0461887257 1.2568591622 2 0.5899082196 16.0522192126 3 0.9004003431 24.5011396795 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.205199852947800 @@ 2 2 -198.661480359070310 @@ 2 3 -198.350988235561630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3485 % Double Excitation Contribution (+/-): 0.1514 % / 2.5001 % ||T1||/||T2|| : 6.0592 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 | 38 | | 0.980063 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.135966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3420 % Double Excitation Contribution (+/-): 2.3098 % / 72.3482 % ||T1||/||T2|| : 0.5826 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 | 16 | | -0.201303 | | 5 6 | 1 1 | 38 | | 0.432551 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.818854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.100682 Printed all double excitations greater than 0.172810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9289 % Double Excitation Contribution (+/-): 0.2796 % / 1.7915 % ||T1||/||T2|| : 6.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.789103 | | 5 6 | 2 1 | 39 | | 0.588042 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.029732 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.062750 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.043766 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.053373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.0769531496 2.0940017206 2 0.6597502680 17.9527180240 3 0.9478767184 25.7930375681 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.174435429061390 @@ 3 2 -198.591638310728371 @@ 3 3 -198.303511860285425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1093 % Double Excitation Contribution : 12.8907 % ||T1||/||T2|| : 2.5995 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 | 41 | | 0.928887 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.186665 Printed all double excitations greater than 0.071807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1041 % Double Excitation Contribution : 87.8959 % ||T1||/||T2|| : 0.3711 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 | 19 | | -0.110439 | | 5 7 | 1 1 | 41 | | 0.315800 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.899020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.069582 Printed all double excitations greater than 0.187506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0573 % Double Excitation Contribution : 5.9427 % ||T1||/||T2|| : 3.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.810051 | | 5 7 | 2 1 | 42 | | 0.530810 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.061802 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.121438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193966 Printed all double excitations greater than 0.048755 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.0461887257 1.2568591622 2 0.5899082196 16.0522192126 3 0.9004003431 24.5011396795 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.205199852947800 @@ 3 2 -198.661480359070310 @@ 3 3 -198.350988235561630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3485 % Double Excitation Contribution (+/-): 0.1514 % / 2.5001 % ||T1||/||T2|| : 6.0592 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 | 41 | | 0.980063 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.135966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.3420 % Double Excitation Contribution (+/-): 2.3098 % / 72.3482 % ||T1||/||T2|| : 0.5826 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 | 19 | | -0.201303 | | 5 7 | 1 1 | 41 | | 0.432551 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.818854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.100682 Printed all double excitations greater than 0.172810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9289 % Double Excitation Contribution (+/-): 0.2796 % / 1.7915 % ||T1||/||T2|| : 6.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.789103 | | 5 7 | 2 1 | 42 | | 0.588042 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.029732 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.062750 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.043766 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.053373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197918 Printed all double excitations greater than 0.028782 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.2844349985 7.7398700273 2 0.7742464282 21.0683170303 3 1.0514864371 28.6124014322 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.966953580171776 @@ 4 2 -198.477142150508399 @@ 4 3 -198.199902141558653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0430 % Double Excitation Contribution : 99.9570 % ||T1||/||T2|| : 0.0207 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 | 14 | | -0.009083 | | 3 2 | 1 1 | 7 | | -0.009083 | | 6 7 | 1 1 | 31 | | 0.010341 | | 7 6 | 1 1 | 24 | | 0.010341 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.794428 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.592442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004147 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3062 % Double Excitation Contribution : 99.6938 % ||T1||/||T2|| : 0.0554 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 | 14 | | -0.031950 | | 3 2 | 1 1 | 7 | | -0.031950 | | 6 7 | 1 1 | 31 | | -0.021279 | | 7 6 | 1 1 | 24 | | -0.021279 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.568925 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.771543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.011067 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6116 % Double Excitation Contribution : 6.3884 % ||T1||/||T2|| : 3.8280 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 | 14 | | 0.651884 | | 3 2 | 1 1 | 7 | | -0.651882 | | 6 7 | 1 1 | 31 | | 0.205675 | | 7 6 | 1 1 | 24 | | -0.205674 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.066634 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.066634 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.124323 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.124323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193506 Printed all double excitations greater than 0.050551 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.2803734830 7.6293505682 2 0.6911404124 18.8068873059 3 1.0187016538 27.7202820964 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.971015095685715 @@ 4 2 -198.560248166247845 @@ 4 3 -198.232686924904385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1654 % Double Excitation Contribution (+/-): 0.0635 % / 99.7711 % ||T1||/||T2|| : 0.0407 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 | 14 | | -0.016651 | | 3 2 | 1 1 | 7 | | 0.016651 | | 6 7 | 1 1 | 31 | | 0.021105 | | 7 6 | 1 1 | 24 | | -0.021105 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.812616 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.565162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.008134 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8512 % Double Excitation Contribution (+/-): 0.0936 % / 99.0552 % ||T1||/||T2|| : 0.0927 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 | 14 | | -0.053550 | | 3 2 | 1 1 | 7 | | 0.053550 | | 6 7 | 1 1 | 31 | | -0.034301 | | 7 6 | 1 1 | 24 | | 0.034301 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.539870 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.788858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.018453 Printed all double excitations greater than 0.199147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1513 % Double Excitation Contribution (+/-): 0.2735 % / 1.5752 % ||T1||/||T2|| : 7.2865 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 | 14 | | 0.643360 | | 3 2 | 1 1 | 7 | | 0.643360 | | 6 7 | 1 1 | 31 | | 0.274854 | | 7 6 | 1 1 | 24 | | 0.274854 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027279 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.039959 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027280 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.039959 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.057837 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.057837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198143 Printed all double excitations greater than 0.027193 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.4715129859 12.8305210204 2 0.7632510444 20.7691174182 3 0.7999707565 21.7683116118 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.779875592743849 @@ 5 2 -198.488137534269782 @@ 5 3 -198.451417822188006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1364 % Double Excitation Contribution : 6.8636 % ||T1||/||T2|| : 3.6837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.914783 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.090503 | | 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.053963 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105970 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.106257 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.106257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.193014 Printed all double excitations greater than 0.052397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3483 % Double Excitation Contribution : 99.6517 % ||T1||/||T2|| : 0.0591 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 | 56 | | 0.035641 | | 3 7 | 1 1 | 63 | | -0.035641 | | 6 2 | 1 1 | 29 | | 0.020336 | | 7 3 | 1 1 | 36 | | -0.020336 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.677291 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.677291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.011803 Printed all double excitations greater than 0.199651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9494 % Double Excitation Contribution : 92.0506 % ||T1||/||T2|| : 0.2939 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 | | 0.259382 | | 5 1 | 1 2 | 15 | | 0.100723 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.636340 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.636340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.056389 Printed all double excitations greater than 0.191886 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.0827051457 2.2505214962 2 0.2953837710 8.0378012809 3 0.9127560961 24.8373568199 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.168683432968294 @@ 5 2 -198.956004807729755 @@ 5 3 -198.338632482622671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5218 % Double Excitation Contribution (+/-): 0.1019 % / 0.3763 % ||T1||/||T2|| : 14.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989529 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003455 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008827 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008088 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012297 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006179 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003287 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004783 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008126 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003363 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003589 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011501 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010080 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008016 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003641 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003181 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005147 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005147 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007090 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004498 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003412 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003412 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010832 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002939 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002939 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011740 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004185 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003211 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003211 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003155 | | 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | 0.002858 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008126 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004080 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003431 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003340 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002916 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004012 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004144 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005174 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003124 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003685 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003202 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002916 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004012 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003582 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004144 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005174 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003124 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003685 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003202 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004118 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007340 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004409 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004118 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007340 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006087 | | 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002843 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004708 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006363 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003084 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003378 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002964 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006087 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004708 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006363 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003084 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003378 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002964 | | 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002843 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005310 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003461 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003160 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002840 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.002777 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003390 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003176 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005850 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007880 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003864 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005045 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003167 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003985 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003584 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002767 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004508 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007270 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005850 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007880 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003864 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005045 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003167 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003985 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003584 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003176 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002767 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004508 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007270 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003240 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003240 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002952 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007262 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003219 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003193 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003193 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004356 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003875 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008017 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003280 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.003962 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003440 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003662 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004567 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003082 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003796 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 | | 6 5 1 6 | 2 5 2 1 | 9 42 | (-) 6915 | 0.002771 | | 2 5 5 6 | 7 3 1 1 | 38 40 | (-) 6836 | -0.002784 | | 6 8 1 7 | 2 1 2 1 | 9 52 | (-) 7455 | -0.002771 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003240 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003240 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003193 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002952 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007262 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003219 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003193 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004356 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003875 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008017 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003280 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.003962 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003440 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003662 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004567 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003082 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003796 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 | | 7 8 1 6 | 2 2 2 1 | 9 39 | (-) 9669 | -0.002771 | | 7 5 1 7 | 2 5 2 1 | 9 45 | (-) 9993 | -0.002771 | | 4 5 6 7 | 3 3 1 1 | 41 43 | (-) 9917 | -0.002784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199521 Printed all double excitations greater than 0.002766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2820 % Double Excitation Contribution (+/-): 0.0616 % / 99.6564 % ||T1||/||T2|| : 0.0532 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 | 56 | | 0.023738 | | 3 7 | 1 1 | 63 | | 0.023738 | | 5 1 | 1 1 | 1 | | 0.012475 | | 5 1 | 1 2 | 15 | | 0.027756 | | 6 2 | 1 1 | 29 | | -0.016420 | | 7 3 | 1 1 | 36 | | -0.016420 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700106 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.010621 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0457 % Double Excitation Contribution (+/-): 0.2157 % / 2.7385 % ||T1||/||T2|| : 5.7314 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 | 56 | | -0.367873 | | 3 7 | 1 1 | 63 | | -0.367873 | | 5 1 | 1 1 | 1 | | -0.795780 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.117526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034376 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1219550680 3.3185662115 2 0.6131189664 16.6838157606 3 0.8924048311 24.2835707309 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.129433510693701 @@ 6 2 -198.638269612304924 @@ 6 3 -198.358983747546603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2061 % Double Excitation Contribution : 18.7939 % ||T1||/||T2|| : 2.0787 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 | 15 | | 0.897093 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.405424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.180229 Printed all double excitations greater than 0.086704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4784 % Double Excitation Contribution : 81.5216 % ||T1||/||T2|| : 0.4761 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 | 40 | | -0.114744 | | 5 2 | 1 1 | 15 | | 0.403714 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.863798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.085973 Printed all double excitations greater than 0.180579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3879 % Double Excitation Contribution : 6.6121 % ||T1||/||T2|| : 3.7582 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 | 39 | | 0.948718 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.152832 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.054403 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193275 Printed all double excitations greater than 0.051428 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.1072722058 2.9190252058 2 0.5332495631 14.5104587413 3 0.8633467237 23.4928594063 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.144116372931023 @@ 6 2 -198.718139015585848 @@ 6 3 -198.388041854937086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1261 % Double Excitation Contribution (+/-): 0.1236 % / 3.7503 % ||T1||/||T2|| : 4.9813 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 | 15 | | 0.974374 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.176751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6364 % Double Excitation Contribution (+/-): 1.6439 % / 61.7197 % ||T1||/||T2|| : 0.7604 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 | 40 | | -0.204577 | | 5 2 | 1 1 | 15 | | 0.548218 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.753211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.121056 Printed all double excitations greater than 0.159202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9707 % Double Excitation Contribution (+/-): 0.4078 % / 1.6215 % ||T1||/||T2|| : 6.9483 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 | 39 | | 0.947729 | | 5 2 | 2 1 | 16 | | 0.265688 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.072180 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030470 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.044858 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.042807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028491 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.1219550680 3.3185662115 2 0.6131189664 16.6838157606 3 0.8924048311 24.2835707309 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.129433510693701 @@ 7 2 -198.638269612304924 @@ 7 3 -198.358983747546603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2061 % Double Excitation Contribution : 18.7939 % ||T1||/||T2|| : 2.0787 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 | 18 | | 0.897093 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.405424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.180229 Printed all double excitations greater than 0.086704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4784 % Double Excitation Contribution : 81.5216 % ||T1||/||T2|| : 0.4761 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 | 43 | | -0.114744 | | 5 3 | 1 1 | 18 | | 0.403714 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.863798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.085973 Printed all double excitations greater than 0.180579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3879 % Double Excitation Contribution : 6.6121 % ||T1||/||T2|| : 3.7582 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 | 42 | | 0.948718 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.152832 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.054403 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.193275 Printed all double excitations greater than 0.051428 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.1072722058 2.9190252058 2 0.5332495631 14.5104587413 3 0.8633467237 23.4928594063 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.144116372931023 @@ 7 2 -198.718139015585848 @@ 7 3 -198.388041854937086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1261 % Double Excitation Contribution (+/-): 0.1236 % / 3.7503 % ||T1||/||T2|| : 4.9813 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 | 18 | | 0.974374 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.176751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6364 % Double Excitation Contribution (+/-): 1.6439 % / 61.7197 % ||T1||/||T2|| : 0.7604 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 | 43 | | -0.204577 | | 5 3 | 1 1 | 18 | | 0.548218 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.753211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.121056 Printed all double excitations greater than 0.159202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9707 % Double Excitation Contribution (+/-): 0.4078 % / 1.6215 % ||T1||/||T2|| : 6.9483 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 | 42 | | 0.947729 | | 5 3 | 2 1 | 19 | | 0.265688 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.072180 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030470 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.044858 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.042807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197960 Printed all double excitations greater than 0.028491 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.2925906423 7.9617963835 2 0.7632510445 20.7691174195 3 0.9987892492 27.1784380047 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.958797936400458 @@ 8 2 -198.488137534223398 @@ 8 3 -198.252599329489271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0473 % Double Excitation Contribution : 99.9527 % ||T1||/||T2|| : 0.0218 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 | 31 | | -0.011919 | | 3 6 | 1 1 | 24 | | 0.011919 | | 6 3 | 1 1 | 14 | | 0.008279 | | 7 2 | 1 1 | 7 | | -0.008279 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701167 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004350 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3483 % Double Excitation Contribution : 99.6517 % ||T1||/||T2|| : 0.0591 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 | 31 | | -0.035641 | | 3 6 | 1 1 | 24 | | -0.035641 | | 6 3 | 1 1 | 14 | | -0.020336 | | 7 2 | 1 1 | 7 | | -0.020336 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677291 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.011803 Printed all double excitations greater than 0.199651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4581 % Double Excitation Contribution : 5.5419 % ||T1||/||T2|| : 4.1285 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 | 31 | | 0.676949 | | 3 6 | 1 1 | 24 | | -0.676951 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.112736 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.112737 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.047481 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.047483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194379 Printed all double excitations greater than 0.047082 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.2942435326 8.0067738158 2 0.6774637406 18.4347261338 3 0.9722355396 26.4558748100 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.957145046125788 @@ 8 2 -198.573924838083343 @@ 8 3 -198.279153039108678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1874 % Double Excitation Contribution (+/-): 0.0618 % / 99.7508 % ||T1||/||T2|| : 0.0433 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 | 31 | | -0.023678 | | 3 6 | 1 1 | 24 | | -0.023678 | | 6 3 | 1 1 | 14 | | 0.016410 | | 7 2 | 1 1 | 7 | | 0.016410 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700479 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.008658 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8841 % Double Excitation Contribution (+/-): 0.0957 % / 99.0202 % ||T1||/||T2|| : 0.0944 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 | 31 | | -0.055043 | | 3 6 | 1 1 | 24 | | 0.055043 | | 6 3 | 1 1 | 14 | | -0.034348 | | 7 2 | 1 1 | 7 | | 0.034348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.675203 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.675203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.018805 Printed all double excitations greater than 0.199114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3011 % Double Excitation Contribution (+/-): 0.3448 % / 1.3541 % ||T1||/||T2|| : 7.6067 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 | 31 | | 0.680648 | | 3 6 | 1 1 | 24 | | 0.680648 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.055159 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.055159 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.031981 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.027401 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.031981 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.027401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026068 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2513885786852370 Iter. 1: Coupled cluster CC3 energy : -199.2781890660783120 Iter. 2: Coupled cluster CC3 energy : -199.2752245371190156 Iter. 3: Coupled cluster CC3 energy : -199.2787707554078338 Iter. 4: Coupled cluster CC3 energy : -199.2791340524454142 Iter. 5: Coupled cluster CC3 energy : -199.2790623137736361 Iter. 6: Coupled cluster CC3 energy : -199.2791169326887086 Iter. 7: Coupled cluster CC3 energy : -199.2790948416273977 Iter. 8: Coupled cluster CC3 energy : -199.2790957111672014 Iter. 9: Coupled cluster CC3 energy : -199.2790975226483567 Iter. 10: Coupled cluster CC3 energy : -199.2790964308780133 Iter. 11: Coupled cluster CC3 energy : -199.2790974389859286 Iter. 12: Coupled cluster CC3 energy : -199.2790975145965717 Iter. 13: Coupled cluster CC3 energy : -199.2790976844445083 Iter. 14: Coupled cluster CC3 energy : -199.2790973573759459 Iter. 15: Coupled cluster CC3 energy : -199.2790974545231677 Iter. 16: Coupled cluster CC3 energy : -199.2790975205045356 Iter. 17: Coupled cluster CC3 energy : -199.2790975465954944 Iter. 18: Coupled cluster CC3 energy : -199.2790975460147820 CC3 energy converged to within 0.10D-07 is -199.279097546015 Final 2-norm of the CC vector function: 4.76401446D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2513885787 Total CC3 energy: -199.2790975460 +--------------------------------------------+ ! 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: 12175 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= 0.825598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1470521964 4.0014938155 2 0.5246327803 14.2759841534 3 0.6389716653 17.3873034845 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.132045349600958 @@ 1 2 -198.754464765734127 @@ 1 3 -198.640125880689197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0737 % Double Excitation Contribution : 99.9263 % ||T1||/||T2|| : 0.0272 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 | 27 | | 0.009377 | | 3 3 | 1 1 | 34 | | 0.009377 | | 5 5 | 1 1 | 41 | | 0.014080 | | 6 6 | 1 1 | 55 | | -0.011403 | | 7 7 | 1 1 | 62 | | -0.011403 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.560342 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.560342 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.410695 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.005429 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7748 % Double Excitation Contribution : 92.2252 % ||T1||/||T2|| : 0.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.115410 | | 1 1 | 3 2 | 16 | | -0.075499 | | 5 5 | 1 1 | 41 | | -0.232857 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.216532 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.216532 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.738317 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.326681 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.326681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.055767 Printed all double excitations greater than 0.192068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5391 % Double Excitation Contribution : 97.4609 % ||T1||/||T2|| : 0.1614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.045106 | | 1 1 | 2 2 | 15 | | -0.107004 | | 1 1 | 3 2 | 16 | | -0.062749 | | 5 5 | 1 1 | 41 | | -0.078923 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.305690 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.305689 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.620838 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.392500 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.392500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.031869 Printed all double excitations greater than 0.197445 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= 0.638972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152340 4.145393 2 0.532765 14.497260 3 0.648108 17.635925 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= 0.648108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152093 4.138653 2 0.532398 14.487296 3 0.647682 17.624315 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= 0.647682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152104 4.138964 2 0.532414 14.487715 3 0.647700 17.624810 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.631397692670475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0751 % Double Excitation Contribution : 99.9249 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.009560 | | 3 3 | 1 1 | 34 | | 0.009560 | | 5 5 | 1 1 | 41 | | 0.014085 | | 6 6 | 1 1 | 55 | | -0.011555 | | 7 7 | 1 1 | 62 | | -0.011555 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.559326 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.559325 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.411951 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.411951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.005480 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1789 % Double Excitation Contribution : 91.8211 % ||T1||/||T2|| : 0.2985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.119730 | | 1 1 | 3 2 | 16 | | -0.077784 | | 5 5 | 1 1 | 41 | | -0.238217 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.205413 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.205406 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.755371 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.310465 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.310470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.057197 Printed all double excitations greater than 0.191647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2911 % Double Excitation Contribution : 97.7089 % ||T1||/||T2|| : 0.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.044444 | | 1 1 | 2 2 | 15 | | -0.103648 | | 1 1 | 3 2 | 16 | | -0.060204 | | 5 5 | 1 1 | 41 | | -0.069404 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.314650 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.314593 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.595818 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.404258 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.404293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.030273 Printed all double excitations greater than 0.197696 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= 0.532414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150443 4.093758 2 0.155165 4.222266 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= 0.155165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159754 4.347140 2 0.164212 4.468439 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= 0.164212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159547 4.341504 2 0.164011 4.462970 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= 0.164011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159552 4.341628 2 0.164016 4.463091 Converged root to diff. -0.000004 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.115081975696143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0553 % Double Excitation Contribution : 99.9447 % ||T1||/||T2|| : 0.0235 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 | 27 | | 0.009628 | | 3 3 | 1 1 | 34 | | -0.009628 | | 6 6 | 1 1 | 55 | | -0.011705 | | 7 7 | 1 1 | 62 | | 0.011705 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.569875 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.569876 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.397511 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.004702 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0785 % Double Excitation Contribution : 99.9215 % ||T1||/||T2|| : 0.0280 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 | 27 | | 0.009957 | | 3 3 | 1 1 | 34 | | 0.009957 | | 5 5 | 1 1 | 41 | | 0.014166 | | 6 6 | 1 1 | 55 | | -0.011900 | | 7 7 | 1 1 | 62 | | -0.011900 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.557315 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.557316 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.414399 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.414399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.005603 Printed all double excitations greater than 0.199922 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159654 4.344396 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159651 4.344333 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.119446234538174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0553 % Double Excitation Contribution : 99.9447 % ||T1||/||T2|| : 0.0235 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 | 27 | | 0.009633 | | 3 3 | 1 1 | 34 | | -0.009633 | | 6 6 | 1 1 | 55 | | -0.011712 | | 7 7 | 1 1 | 62 | | 0.011712 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.569871 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.569872 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.397515 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.004705 Printed all double excitations greater than 0.199945 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 1.013865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8167549877 22.2250337752 2 0.9646165957 26.2485528017 3 0.9869386008 26.8559654574 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.462342558333745 @@ 1 2 -198.314480950285315 @@ 1 3 -198.292158945235997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9675 % Double Excitation Contribution (+/-): 0.2065 % / 3.8260 % ||T1||/||T2|| : 4.8784 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 | 41 | | 0.960815 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.147024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7817 % Double Excitation Contribution (+/-): 0.4818 % / 2.7365 % ||T1||/||T2|| : 5.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.226410 | | 2 2 | 1 1 | 27 | | 0.588885 | | 3 3 | 1 1 | 34 | | 0.588885 | | 6 6 | 1 1 | 55 | | 0.314772 | | 7 7 | 1 1 | 62 | | 0.314772 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.074189 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.074189 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058929 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058929 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.038181 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.038181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4863 % Double Excitation Contribution (+/-): 31.3113 % / 61.2024 % ||T1||/||T2|| : 0.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.261092 | | 5 5 | 1 1 | 41 | | 0.067722 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.389220 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.345141 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.389221 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.345142 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385423 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.054722 Printed all double excitations greater than 0.192368 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.986939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816895 22.228842 2 0.964672 26.250069 3 0.987845 26.880633 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.816894 22.228808 2 0.964674 26.250102 3 0.987816 26.879849 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.291281222801899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9780 % Double Excitation Contribution (+/-): 0.2060 % / 3.8160 % ||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 5 | 1 1 | 41 | | 0.960836 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.146825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 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 : 26.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8028 % Double Excitation Contribution (+/-): 0.4802 % / 2.7170 % ||T1||/||T2|| : 5.5025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.225860 | | 2 2 | 1 1 | 27 | | 0.589019 | | 3 3 | 1 1 | 34 | | 0.589019 | | 6 6 | 1 1 | 55 | | 0.314867 | | 7 7 | 1 1 | 62 | | 0.314867 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.073856 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.073856 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058776 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058776 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.038059 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.038059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8573 % Double Excitation Contribution (+/-): 31.0967 % / 61.0461 % ||T1||/||T2|| : 0.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.268312 | | 5 5 | 1 1 | 41 | | 0.066103 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.387854 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.344499 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.387855 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.344500 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385226 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.056062 Printed all double excitations greater than 0.191982 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817006 22.231868 2 0.964720 26.251363 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.314377680466180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9860 % Double Excitation Contribution (+/-): 0.2057 % / 3.8083 % ||T1||/||T2|| : 4.8901 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 | 41 | | 0.960859 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.146666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8227 % Double Excitation Contribution (+/-): 0.4778 % / 2.6995 % ||T1||/||T2|| : 5.5202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.225494 | | 2 2 | 1 1 | 27 | | 0.589131 | | 3 3 | 1 1 | 34 | | 0.589131 | | 6 6 | 1 1 | 55 | | 0.314927 | | 7 7 | 1 1 | 62 | | 0.314927 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.073531 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.073531 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058677 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.058677 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.037925 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.037925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035650 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817732 22.251631 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.817732 22.251608 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.461365977502140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0409 % Double Excitation Contribution (+/-): 0.2032 % / 3.7559 % ||T1||/||T2|| : 4.9253 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 | 41 | | 0.960975 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.145546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039795 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.947877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0660867899 1.7983130317 2 0.5228569120 14.2276603198 3 0.9405047349 25.5924356921 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.213010756095713 @@ 2 2 -198.756240633995503 @@ 2 3 -198.338592811136039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5576 % Double Excitation Contribution : 20.4424 % ||T1||/||T2|| : 1.9728 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 | 38 | | 0.887715 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.424042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178390 Printed all double excitations greater than 0.090426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4769 % Double Excitation Contribution : 83.5231 % ||T1||/||T2|| : 0.4442 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 | 16 | | -0.088580 | | 5 6 | 1 1 | 38 | | 0.389242 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.081184 Printed all double excitations greater than 0.182782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8937 % Double Excitation Contribution : 18.1063 % ||T1||/||T2|| : 2.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.822429 | | 5 6 | 2 1 | 39 | | 0.372192 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.208544 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.131102 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.171794 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.211876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.180990 Printed all double excitations greater than 0.085103 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066132 1.799548 2 0.523141 14.235396 3 0.940533 25.593215 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.338564180806600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5746 % Double Excitation Contribution : 20.4254 % ||T1||/||T2|| : 1.9738 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 | 38 | | 0.887810 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.423847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178409 Printed all double excitations greater than 0.090389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4708 % Double Excitation Contribution : 83.5292 % ||T1||/||T2|| : 0.4441 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 | 16 | | -0.088630 | | 5 6 | 1 1 | 38 | | 0.389143 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.880865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.081168 Printed all double excitations greater than 0.182789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9783 % Double Excitation Contribution : 18.0217 % ||T1||/||T2|| : 2.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.822843 | | 5 6 | 2 1 | 39 | | 0.372424 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.207501 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.130961 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.171019 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.211691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.181084 Printed all double excitations greater than 0.084904 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= 0.523141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068486 1.863587 2 0.537148 14.616528 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= 0.537148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068412 1.861587 2 0.536734 14.605265 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= 0.536734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068414 1.861644 2 0.536746 14.605607 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.742351341864264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3706 % Double Excitation Contribution : 19.6294 % ||T1||/||T2|| : 2.0235 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 | 38 | | 0.892269 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.414660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179299 Printed all double excitations greater than 0.088610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1501 % Double Excitation Contribution : 83.8499 % ||T1||/||T2|| : 0.4389 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 | 16 | | -0.090931 | | 5 6 | 1 1 | 38 | | 0.384043 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.881310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.080374 Printed all double excitations greater than 0.183139 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070644 1.922331 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070635 1.922074 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.208462606396665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0640 % Double Excitation Contribution : 18.9360 % ||T1||/||T2|| : 2.0690 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 | 38 | | 0.896134 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.406486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180071 Printed all double excitations greater than 0.087031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.900400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0426488954 1.1605354798 2 0.4467348861 12.1562746257 3 0.8914530440 24.2576712846 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.236448650580684 @@ 2 2 -198.832362659911922 @@ 2 3 -198.387644502046555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6949 % Double Excitation Contribution (+/-): 0.1475 % / 4.1576 % ||T1||/||T2|| : 4.7147 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 | 38 | | 0.971798 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.184485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8089 % Double Excitation Contribution (+/-): 2.1517 % / 66.0394 % ||T1||/||T2|| : 0.6830 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 | 16 | | -0.154156 | | 5 6 | 1 1 | 38 | | 0.528077 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112799 Printed all double excitations greater than 0.165156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3615 % Double Excitation Contribution (+/-): 0.3438 % / 4.2947 % ||T1||/||T2|| : 4.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.786377 | | 5 6 | 2 1 | 39 | | 0.569844 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.059497 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.123326 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.074216 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043074 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.891453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042688 1.161607 2 0.447094 12.166052 3 0.891478 24.258341 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.387619884054942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6998 % Double Excitation Contribution (+/-): 0.1475 % / 4.1526 % ||T1||/||T2|| : 4.7175 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 | 38 | | 0.971824 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.184359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8026 % Double Excitation Contribution (+/-): 2.1526 % / 66.0448 % ||T1||/||T2|| : 0.6829 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 | 16 | | -0.154285 | | 5 6 | 1 1 | 38 | | 0.527962 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112788 Printed all double excitations greater than 0.165163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3649 % Double Excitation Contribution (+/-): 0.3434 % / 4.2917 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.786430 | | 5 6 | 2 1 | 39 | | 0.569804 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.059468 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.123282 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.074193 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043058 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= 0.447094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044477 1.210267 2 0.462544 12.586470 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= 0.462544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044421 1.208755 2 0.462073 12.573658 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= 0.462073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044422 1.208781 2 0.462087 12.574033 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.817010337819653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8991 % Double Excitation Contribution (+/-): 0.1474 % / 3.9535 % ||T1||/||T2|| : 4.8358 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 | 38 | | 0.972863 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.179255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4752 % Double Excitation Contribution (+/-): 2.1792 % / 66.3456 % ||T1||/||T2|| : 0.6777 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 | 16 | | -0.159528 | | 5 6 | 1 1 | 38 | | 0.522379 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.788736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.112205 Printed all double excitations greater than 0.165559 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045876 1.248358 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045876 1.248342 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.233221815939629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0425 % Double Excitation Contribution (+/-): 0.1474 % / 3.8102 % ||T1||/||T2|| : 4.9263 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 | 38 | | 0.973610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.175494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039787 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.947877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0660867899 1.7983130317 2 0.5228569120 14.2276603198 3 0.9405047349 25.5924356921 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.213010756095713 @@ 3 2 -198.756240633995503 @@ 3 3 -198.338592811136039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5576 % Double Excitation Contribution : 20.4424 % ||T1||/||T2|| : 1.9728 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 | 41 | | 0.887715 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.424042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178390 Printed all double excitations greater than 0.090426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4769 % Double Excitation Contribution : 83.5231 % ||T1||/||T2|| : 0.4442 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 | 19 | | -0.088580 | | 5 7 | 1 1 | 41 | | 0.389242 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.081184 Printed all double excitations greater than 0.182782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8937 % Double Excitation Contribution : 18.1063 % ||T1||/||T2|| : 2.1267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.822429 | | 5 7 | 2 1 | 42 | | 0.372192 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.208544 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.131102 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.171794 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.211876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.180990 Printed all double excitations greater than 0.085103 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066132 1.799548 2 0.523141 14.235396 3 0.940533 25.593215 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.338564180806600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5746 % Double Excitation Contribution : 20.4254 % ||T1||/||T2|| : 1.9738 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 | 41 | | 0.887810 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.423847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178409 Printed all double excitations greater than 0.090389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4708 % Double Excitation Contribution : 83.5292 % ||T1||/||T2|| : 0.4441 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 | 19 | | -0.088630 | | 5 7 | 1 1 | 41 | | 0.389143 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.880865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.081168 Printed all double excitations greater than 0.182789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9783 % Double Excitation Contribution : 18.0217 % ||T1||/||T2|| : 2.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.822843 | | 5 7 | 2 1 | 42 | | 0.372424 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.207501 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.130961 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.171019 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.211691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.181084 Printed all double excitations greater than 0.084904 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= 0.523141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068486 1.863587 2 0.537148 14.616528 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= 0.537148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068412 1.861587 2 0.536734 14.605265 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= 0.536734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068414 1.861644 2 0.536746 14.605607 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.742351341864264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3706 % Double Excitation Contribution : 19.6294 % ||T1||/||T2|| : 2.0235 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 | 41 | | 0.892269 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.414660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179299 Printed all double excitations greater than 0.088610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1501 % Double Excitation Contribution : 83.8499 % ||T1||/||T2|| : 0.4389 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 | 19 | | -0.090931 | | 5 7 | 1 1 | 41 | | 0.384043 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.881310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.080374 Printed all double excitations greater than 0.183139 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070644 1.922331 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070635 1.922074 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.208462606396665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0640 % Double Excitation Contribution : 18.9360 % ||T1||/||T2|| : 2.0690 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 | 41 | | 0.896134 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.406486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180071 Printed all double excitations greater than 0.087031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.900400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0426488954 1.1605354798 2 0.4467348861 12.1562746257 3 0.8914530440 24.2576712846 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.236448650580684 @@ 3 2 -198.832362659911922 @@ 3 3 -198.387644502046555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6949 % Double Excitation Contribution (+/-): 0.1475 % / 4.1576 % ||T1||/||T2|| : 4.7147 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 | 41 | | 0.971798 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.184485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8089 % Double Excitation Contribution (+/-): 2.1517 % / 66.0394 % ||T1||/||T2|| : 0.6830 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 | 19 | | -0.154156 | | 5 7 | 1 1 | 41 | | 0.528077 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112799 Printed all double excitations greater than 0.165156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3615 % Double Excitation Contribution (+/-): 0.3438 % / 4.2947 % ||T1||/||T2|| : 4.5342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.786377 | | 5 7 | 2 1 | 42 | | 0.569844 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.059497 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.123326 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.074216 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043074 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.891453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042688 1.161607 2 0.447094 12.166052 3 0.891478 24.258341 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.387619884054942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6998 % Double Excitation Contribution (+/-): 0.1475 % / 4.1526 % ||T1||/||T2|| : 4.7175 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 | 41 | | 0.971824 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.184359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195653 Printed all double excitations greater than 0.041474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8026 % Double Excitation Contribution (+/-): 2.1526 % / 66.0448 % ||T1||/||T2|| : 0.6829 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 | 19 | | -0.154285 | | 5 7 | 1 1 | 41 | | 0.527962 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112788 Printed all double excitations greater than 0.165163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3649 % Double Excitation Contribution (+/-): 0.3434 % / 4.2917 % ||T1||/||T2|| : 4.5359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.786430 | | 5 7 | 2 1 | 42 | | 0.569804 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.059468 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.123282 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.074193 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195310 Printed all double excitations greater than 0.043058 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= 0.447094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044477 1.210267 2 0.462544 12.586470 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= 0.462544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044421 1.208755 2 0.462073 12.573658 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= 0.462073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044422 1.208781 2 0.462087 12.574033 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.817010337819653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8991 % Double Excitation Contribution (+/-): 0.1474 % / 3.9535 % ||T1||/||T2|| : 4.8358 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 | 41 | | 0.972863 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.179255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4752 % Double Excitation Contribution (+/-): 2.1792 % / 66.3456 % ||T1||/||T2|| : 0.6777 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 | 19 | | -0.159528 | | 5 7 | 1 1 | 41 | | 0.522379 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.788736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.112205 Printed all double excitations greater than 0.165559 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045876 1.248358 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045876 1.248342 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.233221815939629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0425 % Double Excitation Contribution (+/-): 0.1474 % / 3.8102 % ||T1||/||T2|| : 4.9263 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 | 41 | | 0.973610 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.175494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196003 Printed all double excitations greater than 0.039787 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 1.051486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1346539856 3.6641213376 2 0.5051065123 13.7446473735 3 0.9953311983 27.0843396539 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.144443560415226 @@ 4 2 -198.773991033700526 @@ 4 3 -198.283766347684036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0247 % Double Excitation Contribution : 99.9753 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006258 | | 3 2 | 1 1 | 7 | | -0.006258 | | 6 7 | 1 1 | 31 | | 0.007780 | | 6 7 | 5 1 | 35 | | -0.003263 | | 7 6 | 1 1 | 24 | | 0.007780 | | 7 6 | 5 1 | 28 | | -0.003263 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.823961 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.550830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.003141 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0499 % Double Excitation Contribution : 99.9501 % ||T1||/||T2|| : 0.0223 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 | 14 | | -0.012510 | | 3 2 | 1 1 | 7 | | -0.012510 | | 6 7 | 1 1 | 31 | | -0.007484 | | 7 6 | 1 1 | 24 | | -0.007484 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.544901 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.816679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.004466 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1846 % Double Excitation Contribution : 99.8154 % ||T1||/||T2|| : 0.0430 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 | 14 | | -0.028026 | | 3 2 | 1 1 | 7 | | 0.028026 | | 6 7 | 1 1 | 31 | | -0.010811 | | 7 6 | 1 1 | 24 | | 0.010811 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.475816 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.475816 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500495 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.008594 Printed all double excitations greater than 0.199815 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.995331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136576 3.716412 2 0.510527 13.892136 3 0.997219 27.135720 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136512 3.714681 2 0.510349 13.887302 3 0.997157 27.134019 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.281940655466798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 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 | 14 | | -0.006301 | | 3 2 | 1 1 | 7 | | -0.006301 | | 6 7 | 1 1 | 31 | | 0.007828 | | 6 7 | 5 1 | 35 | | -0.003261 | | 7 6 | 1 1 | 24 | | 0.007828 | | 7 6 | 5 1 | 28 | | -0.003261 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.822892 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.552379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.003157 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0519 % Double Excitation Contribution : 99.9481 % ||T1||/||T2|| : 0.0228 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 | 14 | | -0.012786 | | 3 2 | 1 1 | 7 | | -0.012786 | | 6 7 | 1 1 | 31 | | -0.007693 | | 7 6 | 1 1 | 24 | | -0.007693 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.546106 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.815324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.004558 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2006 % Double Excitation Contribution : 99.7994 % ||T1||/||T2|| : 0.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.029243 | | 3 2 | 1 1 | 7 | | 0.029243 | | 6 7 | 1 1 | 31 | | -0.011272 | | 7 6 | 1 1 | 24 | | 0.011272 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.476155 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.476155 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500026 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.008958 Printed all double excitations greater than 0.199799 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.510349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151029 4.109712 2 0.548285 14.919603 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= 0.548285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150016 4.082149 2 0.545799 14.851941 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= 0.545799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150083 4.083971 2 0.545964 14.856432 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= 0.545964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150079 4.083850 2 0.545953 14.856133 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.733144703934329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 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 | 14 | | -0.006652 | | 3 2 | 1 1 | 7 | | -0.006652 | | 6 7 | 1 1 | 31 | | 0.008146 | | 7 6 | 1 1 | 24 | | 0.008146 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.816286 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.561776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003278 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0678 % Double Excitation Contribution : 99.9322 % ||T1||/||T2|| : 0.0261 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 | 14 | | -0.014716 | | 3 2 | 1 1 | 7 | | -0.014716 | | 6 7 | 1 1 | 31 | | -0.009142 | | 7 6 | 1 1 | 24 | | -0.009142 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.553124 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.806739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.005209 Printed all double excitations greater than 0.199932 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159870 4.350282 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159646 4.344202 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159652 4.344341 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.119445947943092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution : 99.9719 % ||T1||/||T2|| : 0.0168 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 | 14 | | -0.006866 | | 3 2 | 1 1 | 7 | | -0.006866 | | 6 7 | 1 1 | 31 | | 0.008347 | | 7 6 | 1 1 | 24 | | 0.008347 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.812609 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.566897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.003353 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 1.018702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1277207990 3.4754597345 2 0.4212164654 11.4618830753 3 0.9849495730 26.8018412595 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.151376746966150 @@ 4 2 -198.857881080624338 @@ 4 3 -198.294147972973491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0949 % Double Excitation Contribution (+/-): 0.0655 % / 99.8396 % ||T1||/||T2|| : 0.0308 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 | 14 | | -0.011256 | | 3 2 | 1 1 | 7 | | 0.011255 | | 6 7 | 1 1 | 31 | | 0.015868 | | 6 7 | 5 1 | 35 | | -0.006780 | | 7 6 | 1 1 | 24 | | -0.015866 | | 7 6 | 5 1 | 28 | | 0.006780 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.860720 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.489565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006160 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1580 % Double Excitation Contribution (+/-): 0.0833 % / 99.7586 % ||T1||/||T2|| : 0.0398 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 | 14 | | -0.022984 | | 3 2 | 1 1 | 7 | | 0.022982 | | 6 7 | 1 1 | 31 | | -0.011270 | | 7 6 | 1 1 | 24 | | 0.011273 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.483301 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.854375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.007951 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0959 % Double Excitation Contribution (+/-): 33.9927 % / 65.9114 % ||T1||/||T2|| : 0.0310 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 | 14 | | -0.019707 | | 2 3 | 2 1 | 15 | | 0.007236 | | 3 2 | 1 1 | 7 | | -0.019876 | | 3 2 | 2 1 | 8 | | 0.007246 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.405611 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.360315 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.405617 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.359443 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.394493 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.006195 Printed all double excitations greater than 0.199904 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= 0.984950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128972 3.509501 2 0.424499 11.551196 3 0.969026 26.368547 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= 0.969026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129553 3.525312 2 0.426014 11.592424 3 0.969569 26.383321 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= 0.969569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129533 3.524776 2 0.425962 11.591023 3 0.969551 26.382821 Converged root to diff. 0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.309546694662060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0959 % Double Excitation Contribution (+/-): 0.0654 % / 99.8388 % ||T1||/||T2|| : 0.0310 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 | 14 | | -0.011346 | | 3 2 | 1 1 | 7 | | 0.011346 | | 6 7 | 1 1 | 31 | | 0.015958 | | 6 7 | 5 1 | 35 | | -0.006772 | | 7 6 | 1 1 | 24 | | -0.015958 | | 7 6 | 5 1 | 28 | | 0.006772 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.859102 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.492338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006192 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1638 % Double Excitation Contribution (+/-): 0.0834 % / 99.7528 % ||T1||/||T2|| : 0.0405 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 | 14 | | -0.023410 | | 3 2 | 1 1 | 7 | | 0.023410 | | 6 7 | 1 1 | 31 | | -0.011626 | | 7 6 | 1 1 | 24 | | 0.011626 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.485760 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.852486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.008095 Printed all double excitations greater than 0.199836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3900 % Double Excitation Contribution (+/-): 2.8319 % / 96.7781 % ||T1||/||T2|| : 0.0626 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 | 14 | | -0.040215 | | 3 2 | 1 1 | 7 | | 0.040210 | | 6 7 | 1 1 | 31 | | -0.017323 | | 7 6 | 1 1 | 24 | | 0.017322 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | 0.461914 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.461915 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.495852 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | -0.495848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.012490 Printed all double excitations greater than 0.199610 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= 0.425962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146495 3.986326 2 0.467766 12.728563 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= 0.467766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145354 3.955289 2 0.465102 12.656068 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= 0.465102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145427 3.957281 2 0.465274 12.660745 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= 0.465274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145423 3.957153 2 0.465263 12.660442 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.813834841720791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1042 % Double Excitation Contribution (+/-): 0.0640 % / 99.8318 % ||T1||/||T2|| : 0.0323 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 | 14 | | -0.012093 | | 3 2 | 1 1 | 7 | | 0.012093 | | 6 7 | 1 1 | 31 | | 0.016687 | | 6 7 | 5 1 | 35 | | -0.006721 | | 7 6 | 1 1 | 24 | | -0.016687 | | 7 6 | 5 1 | 28 | | 0.006721 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.847112 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.512236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.006455 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2172 % Double Excitation Contribution (+/-): 0.0838 % / 99.6991 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.027005 | | 3 2 | 1 1 | 7 | | 0.027005 | | 6 7 | 1 1 | 31 | | -0.014574 | | 7 6 | 1 1 | 24 | | 0.014574 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.502989 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.838187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009321 Printed all double excitations greater than 0.199783 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153614 4.180058 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153418 4.174721 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153423 4.174848 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.125674685267740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1081 % Double Excitation Contribution (+/-): 0.0635 % / 99.8284 % ||T1||/||T2|| : 0.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.012432 | | 3 2 | 1 1 | 7 | | 0.012432 | | 6 7 | 1 1 | 31 | | 0.017019 | | 6 7 | 5 1 | 35 | | -0.006703 | | 7 6 | 1 1 | 24 | | -0.017019 | | 7 6 | 5 1 | 28 | | 0.006703 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.842278 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.519960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.006576 Printed all double excitations greater than 0.199892 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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= 0.799971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4382225902 11.9246432708 2 0.5128092575 13.9542497309 3 0.5922872321 16.1169554360 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.840874955836682 @@ 5 2 -198.766288288564368 @@ 5 3 -198.686810313889112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9518 % Double Excitation Contribution : 13.0482 % ||T1||/||T2|| : 2.5815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.900091 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.073215 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.096056 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.211902 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.211902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.186496 Printed all double excitations greater than 0.072244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0583 % Double Excitation Contribution : 99.9417 % ||T1||/||T2|| : 0.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.012872 | | 3 7 | 1 1 | 63 | | -0.012872 | | 6 2 | 1 1 | 29 | | 0.009351 | | 7 3 | 1 1 | 36 | | -0.009351 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.692494 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.692494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.004828 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6523 % Double Excitation Contribution : 90.3477 % ||T1||/||T2|| : 0.3269 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 | | 0.127089 | | 5 1 | 1 2 | 15 | | 0.276606 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.644220 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.644220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.062136 Printed all double excitations greater than 0.190103 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= 0.592287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443332 12.063666 2 0.528553 14.382656 3 0.605393 16.473578 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= 0.605393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443038 12.055676 2 0.527630 14.357534 3 0.604622 16.452615 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= 0.604622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443054 12.056111 2 0.527685 14.359028 3 0.604668 16.453858 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.674429377270059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6923 % Double Excitation Contribution : 12.3077 % ||T1||/||T2|| : 2.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.902564 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.075294 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.098421 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.201738 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.201738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.187288 Printed all double excitations greater than 0.070165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0654 % Double Excitation Contribution : 99.9346 % ||T1||/||T2|| : 0.0256 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 | 56 | | 0.013795 | | 3 7 | 1 1 | 63 | | -0.013795 | | 6 2 | 1 1 | 29 | | 0.009874 | | 7 3 | 1 1 | 36 | | -0.009874 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691561 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.005113 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7516 % Double Excitation Contribution : 91.2484 % ||T1||/||T2|| : 0.3097 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 | | 0.130499 | | 5 1 | 1 2 | 15 | | 0.258802 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.646892 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.646892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.059166 Printed all double excitations greater than 0.191048 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= 0.527685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444726 12.101597 2 0.532981 14.503149 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= 0.532981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444615 12.098576 2 0.532625 14.493477 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= 0.532625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444621 12.098764 2 0.532650 14.494132 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.746447971688923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9211 % Double Excitation Contribution : 12.0789 % ||T1||/||T2|| : 2.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.903295 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.075940 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099158 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.198491 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.198491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.187532 Printed all double excitations greater than 0.069509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0678 % Double Excitation Contribution : 99.9322 % ||T1||/||T2|| : 0.0261 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 | 56 | | 0.014104 | | 3 7 | 1 1 | 63 | | -0.014104 | | 6 2 | 1 1 | 29 | | 0.010049 | | 7 3 | 1 1 | 36 | | -0.010049 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.691240 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.691240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005209 Printed all double excitations greater than 0.199932 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446405 12.147286 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446372 12.146414 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.832725046532687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1673 % Double Excitation Contribution : 11.8327 % ||T1||/||T2|| : 2.7297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.904037 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.076698 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.099955 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.194905 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.194905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.187795 Printed all double excitations greater than 0.068797 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.912756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0959156729 2.6099982267 2 0.1528221450 4.1585021037 3 0.1542960491 4.1986090732 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.183181873128575 @@ 5 2 -199.126275401003710 @@ 5 3 -199.124801496949857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4271 % Double Excitation Contribution (+/-): 0.1073 % / 0.4656 % ||T1||/||T2|| : 13.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989375 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.017774 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.017774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1090 % Double Excitation Contribution (+/-): 0.0636 % / 99.8274 % ||T1||/||T2|| : 0.0330 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 | 56 | | 0.016896 | | 3 7 | 1 1 | 63 | | -0.016895 | | 6 2 | 1 1 | 29 | | -0.012743 | | 7 3 | 1 1 | 36 | | 0.012746 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700561 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.006604 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0111 % Double Excitation Contribution (+/-): 0.0638 % / 98.9251 % ||T1||/||T2|| : 0.1011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.094205 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697311 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.020111 Printed all double excitations greater than 0.198986 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096950 2.638146 2 0.172088 4.682756 3 0.173474 4.720464 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096933 2.637676 2 0.171670 4.671369 3 0.173057 4.709122 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096933 2.637686 2 0.171679 4.671617 3 0.173066 4.709368 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.106031444932711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4596 % Double Excitation Contribution (+/-): 0.1063 % / 0.4341 % ||T1||/||T2|| : 13.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003469 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009478 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008678 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012979 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006415 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003427 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008323 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003427 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012212 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010190 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003077 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003077 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008320 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003822 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003190 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005446 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005446 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007458 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004687 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003538 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003538 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011593 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012191 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004347 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003199 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003199 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008323 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004329 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003611 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003486 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004104 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004384 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005470 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003278 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003829 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003248 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004104 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003732 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004384 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005470 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003278 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003829 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003248 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007636 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004283 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007636 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006089 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004825 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002962 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003281 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006089 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004825 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002962 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003281 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003075 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003433 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006108 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007973 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003948 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005013 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003883 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003702 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004777 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007678 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006108 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007973 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003948 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005013 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003883 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003702 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004777 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007678 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007974 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003224 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003252 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003252 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004622 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004034 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008881 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004176 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003479 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013443 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003608 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003355 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003926 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003465 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003252 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007974 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003224 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003252 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004622 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004034 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008881 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004176 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003479 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013443 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003608 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003355 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003926 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1212 % Double Excitation Contribution (+/-): 0.0618 % / 99.8170 % ||T1||/||T2|| : 0.0348 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 | 56 | | 0.018134 | | 3 7 | 1 1 | 63 | | -0.018134 | | 6 2 | 1 1 | 29 | | -0.013389 | | 7 3 | 1 1 | 36 | | 0.013389 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700399 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006963 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6664 % Double Excitation Contribution (+/-): 0.0619 % / 99.2718 % ||T1||/||T2|| : 0.0819 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 | 56 | | 0.017479 | | 3 7 | 1 1 | 63 | | 0.017479 | | 5 1 | 1 2 | 15 | | 0.073050 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698449 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.016326 Printed all double excitations greater than 0.199333 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= 0.171679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096934 2.637720 2 0.171709 4.672436 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.107388687137302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4596 % Double Excitation Contribution (+/-): 0.1063 % / 0.4341 % ||T1||/||T2|| : 13.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003469 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009478 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008678 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012979 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006415 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003427 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008323 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003427 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003454 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012212 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010190 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003077 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003077 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008320 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003822 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003190 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005446 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005446 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007458 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004687 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003538 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003538 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011593 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012191 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004347 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003199 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003199 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008323 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004329 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003611 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003486 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004104 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004384 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005470 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003278 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003829 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003248 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004104 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003732 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004384 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005470 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003278 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003829 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003248 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007636 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004283 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007636 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006089 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004825 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002962 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003281 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006089 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004825 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002962 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003281 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003075 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003433 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006108 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007973 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003948 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005013 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003883 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003702 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004777 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007678 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006108 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007973 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003948 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005013 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003883 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003702 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004777 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007678 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007974 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003224 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003252 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003252 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004622 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004034 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008881 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004176 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003479 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013443 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003608 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003355 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003926 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003465 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003252 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007974 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003224 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003252 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004622 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004034 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008881 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004176 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003479 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013443 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003608 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003355 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003926 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1212 % Double Excitation Contribution (+/-): 0.0618 % / 99.8170 % ||T1||/||T2|| : 0.0348 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 | 56 | | 0.018134 | | 3 7 | 1 1 | 63 | | -0.018134 | | 6 2 | 1 1 | 29 | | -0.013389 | | 7 3 | 1 1 | 36 | | 0.013389 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700399 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.700399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006963 Printed all double excitations greater than 0.199879 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097014 2.639893 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.182083256688855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4601 % Double Excitation Contribution (+/-): 0.1062 % / 0.4336 % ||T1||/||T2|| : 13.5729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.989487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003470 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009473 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008673 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012975 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006414 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003426 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004880 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008320 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003428 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003456 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012203 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.010187 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003068 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003068 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008309 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003818 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003191 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005443 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005443 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007455 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004684 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003536 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003536 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011588 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002971 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002971 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012189 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004346 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003200 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003200 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003205 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008320 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004326 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003608 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003482 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004099 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004381 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005465 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003275 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003826 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003247 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004099 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003730 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004381 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005465 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003275 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003826 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003247 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004165 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007635 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004285 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004165 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007635 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006087 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004823 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006314 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002964 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003283 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002985 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006087 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004823 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006314 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002964 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003283 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002985 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005259 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003398 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003077 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003435 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003177 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006103 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007971 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003947 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005016 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003157 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003886 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003700 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004773 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007676 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006103 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007971 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003947 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005016 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003157 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003886 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003700 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003177 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004773 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007676 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003295 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003295 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002949 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007967 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003225 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003251 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003251 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004620 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004033 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008871 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003292 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004174 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003478 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003786 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013419 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003599 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003350 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003924 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003464 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003295 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003295 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003251 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002949 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007967 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003225 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003251 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004620 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004033 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008871 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003292 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004174 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003478 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003786 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013419 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003599 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003350 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003924 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002939 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.892405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985926508 2.6828425007 2 0.4873613834 13.2617778524 3 0.8876253445 24.1535142841 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.180504895231877 @@ 6 2 -198.791736162628297 @@ 6 3 -198.391472201498743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0497 % Double Excitation Contribution : 31.9503 % ||T1||/||T2|| : 1.4594 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 | 15 | | 0.821041 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.542390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164985 Printed all double excitations greater than 0.113049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3519 % Double Excitation Contribution : 72.6481 % ||T1||/||T2|| : 0.6136 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 | 15 | | 0.508777 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.816618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104598 Printed all double excitations greater than 0.170468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1569 % Double Excitation Contribution : 11.8431 % ||T1||/||T2|| : 2.7283 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 | 39 | | 0.923181 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.198113 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.124027 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.109250 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.089449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187784 Printed all double excitations greater than 0.068828 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098638 2.684083 2 0.487527 13.266296 3 0.887632 24.153684 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.391465970614348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0694 % Double Excitation Contribution : 31.9306 % ||T1||/||T2|| : 1.4601 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 | 15 | | 0.821160 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.542211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.165008 Printed all double excitations greater than 0.113014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3413 % Double Excitation Contribution : 72.6587 % ||T1||/||T2|| : 0.6134 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 | 15 | | 0.508666 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.816668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104578 Printed all double excitations greater than 0.170480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1630 % Double Excitation Contribution : 11.8370 % ||T1||/||T2|| : 2.7291 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 | 39 | | 0.923220 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.198043 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.124012 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.109229 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.089435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187790 Printed all double excitations greater than 0.068810 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= 0.487527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102004 2.775667 2 0.499861 13.601908 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= 0.499861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101908 2.773069 2 0.499524 13.592746 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= 0.499524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101911 2.773140 2 0.499534 13.593002 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.779563907589989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4580 % Double Excitation Contribution : 30.5420 % ||T1||/||T2|| : 1.5080 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 | 15 | | 0.829552 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.529409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.166683 Printed all double excitations greater than 0.110530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5953 % Double Excitation Contribution : 73.4047 % ||T1||/||T2|| : 0.6019 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 | 15 | | 0.500637 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.820012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.103141 Printed all double excitations greater than 0.171353 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104720 2.849567 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104702 2.849074 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.174395994412549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5452 % Double Excitation Contribution : 29.4548 % ||T1||/||T2|| : 1.5476 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 | 15 | | 0.836060 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.519171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.167982 Printed all double excitations greater than 0.108545 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.863347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0937446505 2.5509217029 2 0.3971745535 10.8076693750 3 0.8586825215 23.3659400078 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.185352895496749 @@ 6 2 -198.881922992468134 @@ 6 3 -198.420415024480462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0902 % Double Excitation Contribution (+/-): 0.1107 % / 7.7991 % ||T1||/||T2|| : 3.4121 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 | 15 | | 0.953786 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.266181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5838 % Double Excitation Contribution (+/-): 1.4289 % / 47.9873 % ||T1||/||T2|| : 1.0117 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 | 40 | | -0.151038 | | 5 2 | 1 1 | 15 | | 0.683292 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.665758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142245 Printed all double excitations greater than 0.140593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.5440 % / 2.8482 % ||T1||/||T2|| : 5.3366 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 | 39 | | 0.939903 | | 5 2 | 2 1 | 16 | | 0.269301 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.090776 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.052133 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.045331 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.052580 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.070994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093775 2.551750 2 0.397353 10.812528 3 0.858685 23.366004 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.420412677153877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0978 % Double Excitation Contribution (+/-): 0.1108 % / 7.7915 % ||T1||/||T2|| : 3.4139 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 | 15 | | 0.953826 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.266038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191935 Printed all double excitations greater than 0.056222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5685 % Double Excitation Contribution (+/-): 1.4294 % / 48.0021 % ||T1||/||T2|| : 1.0114 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 | 40 | | -0.151103 | | 5 2 | 1 1 | 15 | | 0.683161 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.665854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142223 Printed all double excitations greater than 0.140615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6094 % Double Excitation Contribution (+/-): 0.5436 % / 2.8470 % ||T1||/||T2|| : 5.3379 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 | 39 | | 0.939923 | | 5 2 | 2 1 | 16 | | 0.269260 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.090750 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.052127 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.045324 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.052557 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.070980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 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= 0.397353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096681 2.630837 2 0.412600 11.227410 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= 0.412600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096594 2.628455 2 0.412161 11.215461 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= 0.412161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096596 2.628498 2 0.412173 11.215794 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.866924682338578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6858 % Double Excitation Contribution (+/-): 0.1112 % / 7.2031 % ||T1||/||T2|| : 3.5598 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 | 15 | | 0.956922 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.254984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3843 % Double Excitation Contribution (+/-): 1.4587 % / 49.1570 % ||T1||/||T2|| : 0.9878 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 | 40 | | -0.157051 | | 5 2 | 1 1 | 15 | | 0.672491 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.673069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.140548 Printed all double excitations greater than 0.142289 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098282 2.674384 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098282 2.674380 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 -199.180815892881384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9903 % Double Excitation Contribution (+/-): 0.1115 % / 6.8982 % ||T1||/||T2|| : 3.6422 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 | 15 | | 0.958517 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.249065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052952 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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= 0.892405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985926508 2.6828425007 2 0.4873613834 13.2617778524 3 0.8876253445 24.1535142841 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.180504895231877 @@ 7 2 -198.791736162628325 @@ 7 3 -198.391472201498743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0497 % Double Excitation Contribution : 31.9503 % ||T1||/||T2|| : 1.4594 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 | 18 | | 0.821041 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.542390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164985 Printed all double excitations greater than 0.113049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3519 % Double Excitation Contribution : 72.6481 % ||T1||/||T2|| : 0.6136 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 | 18 | | 0.508777 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.816618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104598 Printed all double excitations greater than 0.170468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1569 % Double Excitation Contribution : 11.8431 % ||T1||/||T2|| : 2.7283 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 | 42 | | 0.923181 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.198113 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.124027 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.109250 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.089449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187784 Printed all double excitations greater than 0.068828 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098638 2.684083 2 0.487527 13.266296 3 0.887632 24.153684 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.391465970614348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0694 % Double Excitation Contribution : 31.9306 % ||T1||/||T2|| : 1.4601 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 | 18 | | 0.821160 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.542211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.165008 Printed all double excitations greater than 0.113014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3413 % Double Excitation Contribution : 72.6587 % ||T1||/||T2|| : 0.6134 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 | 18 | | 0.508666 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.816668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104578 Printed all double excitations greater than 0.170480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1630 % Double Excitation Contribution : 11.8370 % ||T1||/||T2|| : 2.7291 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 | 42 | | 0.923220 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.198043 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.124012 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.109229 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.089435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187790 Printed all double excitations greater than 0.068810 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= 0.487527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102004 2.775667 2 0.499861 13.601908 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= 0.499861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101908 2.773069 2 0.499524 13.592746 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= 0.499524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101911 2.773140 2 0.499534 13.593002 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.779563907589989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4580 % Double Excitation Contribution : 30.5420 % ||T1||/||T2|| : 1.5080 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 | 18 | | 0.829552 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.529409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.166683 Printed all double excitations greater than 0.110530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.5953 % Double Excitation Contribution : 73.4047 % ||T1||/||T2|| : 0.6019 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 | 18 | | 0.500637 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.820012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.103141 Printed all double excitations greater than 0.171353 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104720 2.849567 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104702 2.849074 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.174395994412549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5452 % Double Excitation Contribution : 29.4548 % ||T1||/||T2|| : 1.5476 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 | 18 | | 0.836060 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.519171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.167982 Printed all double excitations greater than 0.108545 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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= 0.863347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0937446505 2.5509217029 2 0.3971745535 10.8076693750 3 0.8586825215 23.3659400078 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.185352895496749 @@ 7 2 -198.881922992468134 @@ 7 3 -198.420415024480462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0902 % Double Excitation Contribution (+/-): 0.1107 % / 7.7991 % ||T1||/||T2|| : 3.4121 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 | 18 | | 0.953786 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.266181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5838 % Double Excitation Contribution (+/-): 1.4289 % / 47.9873 % ||T1||/||T2|| : 1.0117 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 | 43 | | -0.151038 | | 5 3 | 1 1 | 18 | | 0.683292 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.665758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142245 Printed all double excitations greater than 0.140593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.5440 % / 2.8482 % ||T1||/||T2|| : 5.3366 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 | 42 | | 0.939903 | | 5 3 | 2 1 | 19 | | 0.269301 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.090776 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.052133 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.045331 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.052580 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.070994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093775 2.551750 2 0.397353 10.812528 3 0.858685 23.366004 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.420412677153877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0978 % Double Excitation Contribution (+/-): 0.1108 % / 7.7915 % ||T1||/||T2|| : 3.4139 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 | 18 | | 0.953826 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.266038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191935 Printed all double excitations greater than 0.056222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5685 % Double Excitation Contribution (+/-): 1.4294 % / 48.0021 % ||T1||/||T2|| : 1.0114 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 | 43 | | -0.151103 | | 5 3 | 1 1 | 18 | | 0.683161 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.665854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142223 Printed all double excitations greater than 0.140615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6094 % Double Excitation Contribution (+/-): 0.5436 % / 2.8470 % ||T1||/||T2|| : 5.3379 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 | 42 | | 0.939923 | | 5 3 | 2 1 | 19 | | 0.269260 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.090750 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.052127 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.045324 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.052557 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.070980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036827 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= 0.397353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096681 2.630837 2 0.412600 11.227410 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= 0.412600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096594 2.628455 2 0.412161 11.215461 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= 0.412161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096596 2.628498 2 0.412173 11.215794 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.866924682338578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6858 % Double Excitation Contribution (+/-): 0.1112 % / 7.2031 % ||T1||/||T2|| : 3.5598 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 | 18 | | 0.956922 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.254984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192547 Printed all double excitations greater than 0.054090 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3843 % Double Excitation Contribution (+/-): 1.4587 % / 49.1570 % ||T1||/||T2|| : 0.9878 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 | 43 | | -0.157051 | | 5 3 | 1 1 | 18 | | 0.672491 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.673069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.140548 Printed all double excitations greater than 0.142289 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098282 2.674384 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098282 2.674380 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 -199.180815892881384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9903 % Double Excitation Contribution (+/-): 0.1115 % / 6.8982 % ||T1||/||T2|| : 3.6422 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 | 18 | | 0.958517 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.249065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052952 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 0.998789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483862089 4.0377941429 2 0.4950823188 13.4718751918 3 0.9954411940 27.0873327880 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.130711337076036 @@ 8 2 -198.784015227237632 @@ 8 3 -198.283656352028487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 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 | 31 | | -0.008365 | | 3 6 | 1 1 | 24 | | 0.008365 | | 6 3 | 1 1 | 14 | | 0.006348 | | 7 2 | 1 1 | 7 | | -0.006348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701070 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.003273 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0507 % Double Excitation Contribution : 99.9493 % ||T1||/||T2|| : 0.0225 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 | 31 | | -0.011802 | | 3 6 | 1 1 | 24 | | -0.011802 | | 6 3 | 1 1 | 14 | | -0.008760 | | 7 2 | 1 1 | 7 | | -0.008760 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693589 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004501 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8480 % Double Excitation Contribution : 9.1520 % ||T1||/||T2|| : 3.1506 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 | 31 | | 0.663891 | | 3 6 | 1 1 | 24 | | -0.663891 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144860 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144860 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.069054 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.069054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060505 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= 0.995441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148491 4.040640 2 0.495407 13.480703 3 0.995445 27.087429 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.283652812133937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 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 | 31 | | -0.008369 | | 3 6 | 1 1 | 24 | | 0.008369 | | 6 3 | 1 1 | 14 | | 0.006348 | | 7 2 | 1 1 | 7 | | -0.006348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701070 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.003274 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0507 % Double Excitation Contribution : 99.9493 % ||T1||/||T2|| : 0.0225 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 | 31 | | -0.011808 | | 3 6 | 1 1 | 24 | | -0.011808 | | 6 3 | 1 1 | 14 | | -0.008770 | | 7 2 | 1 1 | 7 | | -0.008770 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693573 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004504 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8514 % Double Excitation Contribution : 9.1486 % ||T1||/||T2|| : 3.1513 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 | 31 | | 0.663907 | | 3 6 | 1 1 | 24 | | -0.663907 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.144824 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.144824 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.069051 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.069051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060493 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= 0.495407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162417 4.419604 2 0.535120 14.561364 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= 0.535120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161420 4.392457 2 0.532482 14.489570 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= 0.532482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161487 4.394275 2 0.532660 14.494403 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= 0.532660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161482 4.394152 2 0.532647 14.494076 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.746450046444068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||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 7 | 1 1 | 31 | | -0.008830 | | 3 6 | 1 1 | 24 | | 0.008830 | | 6 3 | 1 1 | 14 | | 0.006579 | | 7 2 | 1 1 | 7 | | -0.006579 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.700974 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.700974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003406 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0678 % Double Excitation Contribution : 99.9322 % ||T1||/||T2|| : 0.0261 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 | 31 | | -0.014108 | | 3 6 | 1 1 | 24 | | -0.014108 | | 6 3 | 1 1 | 14 | | -0.010044 | | 7 2 | 1 1 | 7 | | -0.010044 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691244 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005209 Printed all double excitations greater than 0.199932 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170207 4.631571 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170016 4.626371 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170020 4.626485 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.109077327621890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 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 | 31 | | -0.009103 | | 3 6 | 1 1 | 24 | | 0.009103 | | 6 3 | 1 1 | 14 | | 0.006733 | | 7 2 | 1 1 | 7 | | -0.006733 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.700924 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.700924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003488 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 0.972236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1510223444 4.1095270370 2 0.4045994000 11.0097097248 3 0.9570036675 26.0413944872 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.128075201643355 @@ 8 2 -198.874498146004186 @@ 8 3 -198.322093878494059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1078 % Double Excitation Contribution (+/-): 0.0638 % / 99.8284 % ||T1||/||T2|| : 0.0328 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 | 31 | | -0.016762 | | 3 6 | 1 1 | 24 | | -0.016762 | | 6 3 | 1 1 | 14 | | 0.012678 | | 7 2 | 1 1 | 7 | | 0.012678 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700564 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.006566 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1495 % Double Excitation Contribution (+/-): 0.0855 % / 99.7649 % ||T1||/||T2|| : 0.0387 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 | 31 | | -0.019552 | | 3 6 | 1 1 | 24 | | 0.019552 | | 6 3 | 1 1 | 14 | | -0.015161 | | 7 2 | 1 1 | 7 | | 0.015161 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693394 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.007734 Printed all double excitations greater than 0.199850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7615 % Double Excitation Contribution (+/-): 1.3304 % / 82.9081 % ||T1||/||T2|| : 0.4326 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 | 31 | | -0.271336 | | 3 6 | 1 1 | 24 | | -0.271336 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.333519 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.530802 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.333519 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.530802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.079402 Printed all double excitations greater than 0.183563 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= 0.957004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151488 4.122207 2 0.406115 11.050958 3 0.957551 26.056278 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= 0.957551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151472 4.121754 2 0.406061 11.049482 3 0.957534 26.055828 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.321563465875329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1081 % Double Excitation Contribution (+/-): 0.0638 % / 99.8281 % ||T1||/||T2|| : 0.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.016796 | | 3 6 | 1 1 | 24 | | -0.016796 | | 6 3 | 1 1 | 14 | | 0.012698 | | 7 2 | 1 1 | 7 | | 0.012698 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700561 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.006576 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1513 % Double Excitation Contribution (+/-): 0.0855 % / 99.7632 % ||T1||/||T2|| : 0.0389 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 | 31 | | -0.019703 | | 3 6 | 1 1 | 24 | | 0.019703 | | 6 3 | 1 1 | 14 | | -0.015247 | | 7 2 | 1 1 | 7 | | 0.015247 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693300 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007780 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9597 % Double Excitation Contribution (+/-): 1.3143 % / 81.7260 % ||T1||/||T2|| : 0.4519 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 | 31 | | -0.281499 | | 3 6 | 1 1 | 24 | | -0.281499 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.331492 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.526608 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.331492 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.526608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.082364 Printed all double excitations greater than 0.182253 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= 0.406061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166347 4.526539 2 0.450071 12.247060 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= 0.450071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165284 4.497601 2 0.447179 12.168356 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= 0.447179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165354 4.499513 2 0.447371 12.173595 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= 0.447371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165349 4.499386 2 0.447359 12.173245 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.831738998507006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1172 % Double Excitation Contribution (+/-): 0.0623 % / 99.8204 % ||T1||/||T2|| : 0.0343 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 | 31 | | -0.017748 | | 3 6 | 1 1 | 24 | | -0.017748 | | 6 3 | 1 1 | 14 | | 0.013175 | | 7 2 | 1 1 | 7 | | 0.013175 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700443 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.006848 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2059 % Double Excitation Contribution (+/-): 0.0860 % / 99.7081 % ||T1||/||T2|| : 0.0454 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 | 31 | | -0.023935 | | 3 6 | 1 1 | 24 | | 0.023935 | | 6 3 | 1 1 | 14 | | -0.017678 | | 7 2 | 1 1 | 7 | | 0.017678 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690657 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.690657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.009076 Printed all double excitations greater than 0.199794 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171848 4.676209 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171706 4.672355 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171709 4.672439 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.107388573384327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1213 % Double Excitation Contribution (+/-): 0.0618 % / 99.8169 % ||T1||/||T2|| : 0.0348 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 | 31 | | -0.018139 | | 3 6 | 1 1 | 24 | | -0.018139 | | 6 3 | 1 1 | 14 | | 0.013400 | | 7 2 | 1 1 | 7 | | 0.013400 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700399 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006966 Printed all double excitations greater than 0.199879 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6883214469 Total MP2 energy: -199.2476155786 Total CC2 energy: -199.2616911355 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8942785 | 24.33456 | 196271.446 | 80.68 | | ^1Ag | 2 | 1.0296943 | 28.01941 | 225991.777 | 91.11 | | ^1Ag | 3 | 1.0395248 | 28.28691 | 228149.319 | 87.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8339366 | 22.69257 | 183027.922 | 98.33 | | ^3Ag | 2 | 0.9643182 | 26.24043 | 211643.378 | 97.94 | | ^3Ag | 3 | 1.0004563 | 27.22380 | 219574.785 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0874094 | 2.37853 | 19184.140 | 92.92 | | ^1B3u | 2 | 0.9065347 | 24.66806 | 198961.357 | 87.40 | | ^1B3u | 3 | 0.9444009 | 25.69845 | 207272.029 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0511259 | 1.39121 | 11220.844 | 98.23 | | ^3B3u | 2 | 0.8879911 | 24.16347 | 194891.519 | 96.59 | | ^3B3u | 3 | 0.9173594 | 24.96262 | 201337.121 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0874094 | 2.37853 | 19184.140 | 92.92 | | ^1B2u | 2 | 0.9065347 | 24.66806 | 198961.357 | 87.40 | | ^1B2u | 3 | 0.9444009 | 25.69845 | 207272.029 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0511259 | 1.39121 | 11220.844 | 98.23 | | ^3B2u | 2 | 0.8879911 | 24.16347 | 194891.519 | 96.59 | | ^3B2u | 3 | 0.9173594 | 24.96262 | 201337.121 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0198746 | 27.75220 | 223836.601 | 90.80 | | ^1B1g | 2 | 1.0211982 | 27.78822 | 224127.102 | 90.23 | | ^1B1g | 3 | 1.1182119 | 30.42809 | 245419.141 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0004552 | 27.22377 | 219574.544 | 96.79 | | ^3B1g | 2 | 1.0198014 | 27.75021 | 223820.543 | 95.81 | | ^3B1g | 3 | 1.0987182 | 29.89764 | 241140.764 | 96.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4724898 | 12.85710 | 103699.526 | 96.68 | | ^1B1u | 2 | 0.9678188 | 26.33569 | 212411.665 | 92.09 | | ^1B1u | 3 | 0.9910750 | 26.96852 | 217515.820 | 86.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1009259 | 2.74633 | 22150.665 | 99.54 | | ^3B1u | 2 | 0.9117040 | 24.80873 | 200095.902 | 97.86 | | ^3B1u | 3 | 0.9449908 | 25.71451 | 207401.509 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1461089 | 3.97583 | 32067.205 | 91.47 | | ^1B2g | 2 | 0.8552465 | 23.27244 | 187704.901 | 91.24 | | ^1B2g | 3 | 0.9899636 | 26.93828 | 217271.885 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1192082 | 3.24382 | 26163.180 | 98.02 | | ^3B2g | 2 | 0.8360821 | 22.75095 | 183498.808 | 96.77 | | ^3B2g | 3 | 0.9737836 | 26.49800 | 213720.804 | 95.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1461089 | 3.97583 | 32067.205 | 91.47 | | ^1B3g | 2 | 0.8552465 | 23.27244 | 187704.901 | 91.24 | | ^1B3g | 3 | 0.9899636 | 26.93828 | 217271.885 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1192082 | 3.24382 | 26163.180 | 98.02 | | ^3B3g | 2 | 0.8360821 | 22.75095 | 183498.808 | 96.77 | | ^3B3g | 3 | 0.9737836 | 26.49800 | 213720.804 | 95.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9667159 | 26.30568 | 212169.618 | 92.32 | | ^1Au | 2 | 0.9678195 | 26.33571 | 212411.818 | 92.09 | | ^1Au | 3 | 1.1710976 | 31.86719 | 257026.204 | 91.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9476028 | 25.78558 | 207974.772 | 97.07 | | ^3Au | 2 | 0.9671846 | 26.31843 | 212272.483 | 96.58 | | ^3Au | 3 | 1.1526440 | 31.36504 | 252976.113 | 96.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3674126177 2 ^1Ag -198.2319968238 3 ^1Ag -198.2221663400 1 ^3Ag -198.4277545545 2 ^3Ag -198.2973729444 3 ^3Ag -198.2612347931 1 ^1B3u -199.1742817627 2 ^1B3u -198.3551564839 3 ^1B3u -198.3172902725 1 ^3B3u -199.2105652078 2 ^3B3u -198.3737000306 3 ^3B3u -198.3443317065 1 ^1B2u -199.1742817627 2 ^1B2u -198.3551564839 3 ^1B2u -198.3172902725 1 ^3B2u -199.2105652078 2 ^3B2u -198.3737000306 3 ^3B2u -198.3443317065 1 ^1B1g -198.2418165305 2 ^1B1g -198.2404929122 3 ^1B1g -198.1434792419 1 ^3B1g -198.2612358930 2 ^3B1g -198.2418896942 3 ^3B1g -198.1629729637 1 ^1B1u -198.7892013242 2 ^1B1u -198.2938723680 3 ^1B1u -198.2706161289 1 ^3B1u -199.1607652788 2 ^3B1u -198.3499871149 3 ^3B1u -198.3167003180 1 ^1B2g -199.1155821960 2 ^1B2g -198.4064446718 3 ^1B2g -198.2717275795 1 ^3B2g -199.1424829151 2 ^3B2g -198.4256090415 3 ^3B2g -198.2879074909 1 ^1B3g -199.1155821960 2 ^1B3g -198.4064446718 3 ^1B3g -198.2717275795 1 ^3B3g -199.1424829151 2 ^3B3g -198.4256090415 3 ^3B3g -198.2879074909 1 ^1Au -198.2949752177 2 ^1Au -198.2938716717 3 ^1Au -198.0905935705 1 ^3Au -198.3140883403 2 ^3Au -198.2945065270 3 ^3Au -198.1090471449 Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2616911355 Total CCSD energy: -199.2513885787 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2872074 | 7.81531 | 63034.739 | 0.12 | | ^1Ag | 2 | 0.6559434 | 17.84913 | 143962.936 | 16.26 | | ^1Ag | 3 | 0.8255984 | 22.46567 | 181197.895 | 4.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8208766 | 22.33719 | 180161.586 | 97.26 | | ^3Ag | 2 | 0.9692318 | 26.37414 | 212721.780 | 98.40 | | ^3Ag | 3 | 1.0138653 | 27.58868 | 222517.714 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0769531 | 2.09400 | 16889.264 | 87.11 | | ^1B3u | 2 | 0.6597503 | 17.95272 | 144798.446 | 12.10 | | ^1B3u | 3 | 0.9478767 | 25.79304 | 208034.891 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0461887 | 1.25686 | 10137.253 | 97.35 | | ^3B3u | 2 | 0.5899082 | 16.05222 | 129469.888 | 25.34 | | ^3B3u | 3 | 0.9004003 | 24.50114 | 197615.032 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0769531 | 2.09400 | 16889.264 | 87.11 | | ^1B2u | 2 | 0.6597503 | 17.95272 | 144798.446 | 12.10 | | ^1B2u | 3 | 0.9478767 | 25.79304 | 208034.891 | 94.06 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0461887 | 1.25686 | 10137.253 | 97.35 | | ^3B2u | 2 | 0.5899082 | 16.05222 | 129469.888 | 25.34 | | ^3B2u | 3 | 0.9004003 | 24.50114 | 197615.032 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2844350 | 7.73987 | 62426.266 | 0.04 | | ^1B1g | 2 | 0.7742464 | 21.06832 | 169927.448 | 0.31 | | ^1B1g | 3 | 1.0514864 | 28.61240 | 230774.596 | 93.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2803735 | 7.62935 | 61534.866 | 0.17 | | ^3B1g | 2 | 0.6911404 | 18.80689 | 151687.786 | 0.85 | | ^3B1g | 3 | 1.0187017 | 27.72028 | 223579.168 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4715130 | 12.83052 | 103485.138 | 93.14 | | ^1B1u | 2 | 0.7632510 | 20.76912 | 167514.240 | 0.35 | | ^1B1u | 3 | 0.7999708 | 21.76831 | 175573.285 | 7.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0827051 | 2.25052 | 18151.681 | 99.52 | | ^3B1u | 2 | 0.2953838 | 8.03780 | 64829.244 | 0.28 | | ^3B1u | 3 | 0.9127561 | 24.83736 | 200326.806 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1219551 | 3.31857 | 26766.043 | 81.21 | | ^1B2g | 2 | 0.6131190 | 16.68382 | 134564.058 | 18.48 | | ^1B2g | 3 | 0.8924048 | 24.28357 | 195860.220 | 93.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1072722 | 2.91903 | 23543.528 | 96.13 | | ^3B2g | 2 | 0.5332496 | 14.51046 | 117034.750 | 36.64 | | ^3B2g | 3 | 0.8633467 | 23.49286 | 189482.702 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1219551 | 3.31857 | 26766.043 | 81.21 | | ^1B3g | 2 | 0.6131190 | 16.68382 | 134564.058 | 18.48 | | ^1B3g | 3 | 0.8924048 | 24.28357 | 195860.220 | 93.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1072722 | 2.91903 | 23543.528 | 96.13 | | ^3B3g | 2 | 0.5332496 | 14.51046 | 117034.750 | 36.64 | | ^3B3g | 3 | 0.8633467 | 23.49286 | 189482.702 | 97.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2925906 | 7.96180 | 64216.223 | 0.05 | | ^1Au | 2 | 0.7632510 | 20.76912 | 167514.240 | 0.35 | | ^1Au | 3 | 0.9987892 | 27.17844 | 219208.900 | 94.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2942435 | 8.00677 | 64578.990 | 0.19 | | ^3Au | 2 | 0.6774637 | 18.43473 | 148686.103 | 0.88 | | ^3Au | 3 | 0.9722355 | 26.45587 | 213381.035 | 98.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9641811746 2 ^1Ag -198.5954451719 3 ^1Ag -198.4257902121 1 ^3Ag -198.4305119845 2 ^3Ag -198.2821568238 3 ^3Ag -198.2375232640 1 ^1B3u -199.1744354291 2 ^1B3u -198.5916383107 3 ^1B3u -198.3035118603 1 ^3B3u -199.2051998529 2 ^3B3u -198.6614803591 3 ^3B3u -198.3509882356 1 ^1B2u -199.1744354291 2 ^1B2u -198.5916383107 3 ^1B2u -198.3035118603 1 ^3B2u -199.2051998529 2 ^3B2u -198.6614803591 3 ^3B2u -198.3509882356 1 ^1B1g -198.9669535802 2 ^1B1g -198.4771421505 3 ^1B1g -198.1999021416 1 ^3B1g -198.9710150957 2 ^3B1g -198.5602481662 3 ^3B1g -198.2326869249 1 ^1B1u -198.7798755927 2 ^1B1u -198.4881375343 3 ^1B1u -198.4514178222 1 ^3B1u -199.1686834330 2 ^3B1u -198.9560048077 3 ^3B1u -198.3386324826 1 ^1B2g -199.1294335107 2 ^1B2g -198.6382696123 3 ^1B2g -198.3589837475 1 ^3B2g -199.1441163729 2 ^3B2g -198.7181390156 3 ^3B2g -198.3880418549 1 ^1B3g -199.1294335107 2 ^1B3g -198.6382696123 3 ^1B3g -198.3589837475 1 ^3B3g -199.1441163729 2 ^3B3g -198.7181390156 3 ^3B3g -198.3880418549 1 ^1Au -198.9587979364 2 ^1Au -198.4881375342 3 ^1Au -198.2525993295 1 ^3Au -198.9571450461 2 ^3Au -198.5739248381 3 ^3Au -198.2791530391 Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2513885787 Total CC3 energy: -199.2790975460 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1596513 | 4.34433 | 35039.412 | 0.06 | | ^1Ag | 2 | 0.1640156 | 4.46309 | 35997.257 | 0.08 | | ^1Ag | 3 | 0.6476999 | 17.62481 | 142153.685 | 2.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8177316 | 22.25161 | 179471.333 | 96.04 | | ^3Ag | 2 | 0.9647199 | 26.25136 | 211731.535 | 96.82 | | ^3Ag | 3 | 0.9878163 | 26.87985 | 216800.621 | 7.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0706349 | 1.92207 | 15502.577 | 81.06 | | ^1B3u | 2 | 0.5367462 | 14.60561 | 117802.174 | 16.15 | | ^1B3u | 3 | 0.9405334 | 25.59321 | 206423.212 | 81.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0458757 | 1.24834 | 10068.559 | 96.04 | | ^3B3u | 2 | 0.4620872 | 12.57403 | 101416.419 | 31.48 | | ^3B3u | 3 | 0.8914777 | 24.25834 | 195656.729 | 95.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0706349 | 1.92207 | 15502.577 | 81.06 | | ^1B2u | 2 | 0.5367462 | 14.60561 | 117802.174 | 16.15 | | ^1B2u | 3 | 0.9405334 | 25.59321 | 206423.212 | 81.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0458757 | 1.24834 | 10068.559 | 96.04 | | ^3B2u | 2 | 0.4620872 | 12.57403 | 101416.419 | 31.48 | | ^3B2u | 3 | 0.8914777 | 24.25834 | 195656.729 | 95.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1596516 | 4.34434 | 35039.475 | 0.03 | | ^1B1g | 2 | 0.5459528 | 14.85613 | 119822.798 | 0.07 | | ^1B1g | 3 | 0.9971569 | 27.13402 | 218850.639 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1534229 | 4.17485 | 33672.425 | 0.11 | | ^3B1g | 2 | 0.4652627 | 12.66044 | 102113.360 | 0.22 | | ^3B1g | 3 | 0.9695509 | 26.38282 | 212791.814 | 0.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4463725 | 12.14641 | 97967.439 | 88.17 | | ^1B1u | 2 | 0.5326496 | 14.49413 | 116903.068 | 0.07 | | ^1B1u | 3 | 0.6046682 | 16.45386 | 132709.322 | 8.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0970143 | 2.63989 | 21292.175 | 99.46 | | ^3B1u | 2 | 0.1717089 | 4.67244 | 37685.738 | 0.12 | | ^3B1u | 3 | 0.1730661 | 4.70937 | 37983.618 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1047016 | 2.84907 | 22979.334 | 70.55 | | ^1B2g | 2 | 0.4995336 | 13.59300 | 109634.960 | 26.60 | | ^1B2g | 3 | 0.8876316 | 24.15368 | 194812.611 | 88.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0982817 | 2.67438 | 21570.329 | 92.99 | | ^3B2g | 2 | 0.4121729 | 11.21579 | 90461.486 | 49.38 | | ^3B2g | 3 | 0.8586849 | 23.36600 | 188459.543 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1047016 | 2.84907 | 22979.334 | 70.55 | | ^1B3g | 2 | 0.4995336 | 13.59300 | 109634.960 | 26.60 | | ^1B3g | 3 | 0.8876316 | 24.15368 | 194812.611 | 88.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0982817 | 2.67438 | 21570.329 | 92.99 | | ^3B3g | 2 | 0.4121729 | 11.21579 | 90461.486 | 49.38 | | ^3B3g | 3 | 0.8586849 | 23.36600 | 188459.543 | 96.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1700202 | 4.62649 | 37315.124 | 0.03 | | ^1Au | 2 | 0.5326475 | 14.49408 | 116902.613 | 0.07 | | ^1Au | 3 | 0.9954447 | 27.08743 | 218474.864 | 90.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1717090 | 4.67244 | 37685.763 | 0.12 | | ^3Au | 2 | 0.4473585 | 12.17325 | 98183.851 | 0.21 | | ^3Au | 3 | 0.9575341 | 26.05583 | 210154.437 | 16.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1194462345 2 ^1Ag -199.1150819757 3 ^1Ag -198.6313976927 1 ^3Ag -198.4613659775 2 ^3Ag -198.3143776805 3 ^3Ag -198.2912812228 1 ^1B3u -199.2084626064 2 ^1B3u -198.7423513419 3 ^1B3u -198.3385641808 1 ^3B3u -199.2332218159 2 ^3B3u -198.8170103378 3 ^3B3u -198.3876198841 1 ^1B2u -199.2084626064 2 ^1B2u -198.7423513419 3 ^1B2u -198.3385641808 1 ^3B2u -199.2332218159 2 ^3B2u -198.8170103378 3 ^3B2u -198.3876198841 1 ^1B1g -199.1194459479 2 ^1B1g -198.7331447039 3 ^1B1g -198.2819406555 1 ^3B1g -199.1256746853 2 ^3B1g -198.8138348417 3 ^3B1g -198.3095466947 1 ^1B1u -198.8327250465 2 ^1B1u -198.7464479717 3 ^1B1u -198.6744293773 1 ^3B1u -199.1820832567 2 ^3B1u -199.1073886871 3 ^3B1u -199.1060314449 1 ^1B2g -199.1743959944 2 ^1B2g -198.7795639076 3 ^1B2g -198.3914659706 1 ^3B2g -199.1808158929 2 ^3B2g -198.8669246823 3 ^3B2g -198.4204126772 1 ^1B3g -199.1743959944 2 ^1B3g -198.7795639076 3 ^1B3g -198.3914659706 1 ^3B3g -199.1808158929 2 ^3B3g -198.8669246823 3 ^3B3g -198.4204126772 1 ^1Au -199.1090773276 2 ^1Au -198.7464500464 3 ^1Au -198.2836528121 1 ^3Au -199.1073885734 2 ^3Au -198.8317389985 3 ^3Au -198.3215634659 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11004.766 2703.200 Date and time (Linux) : Wed Oct 9 12:50:35 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 3 minutes 25 seconds Total wall time used in DALTON: 45 minutes 3 seconds Date and time (Linux) : Wed Oct 9 12:50:35 2019 Host name : nazare078.cluster