************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:14:00 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 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 23.940426 0.000000 1.000000 0.000000 IC 23.940426 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21109.86 MHz ( 0.704149 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -26.384509 -1.713452 -0.797572 Huckel EHT eigenvalues for symmetry : 2 -0.780948 Huckel EHT eigenvalues for symmetry : 3 -0.780948 Huckel EHT eigenvalues for symmetry : 5 -26.383495 -1.489650 -0.601723 Huckel EHT eigenvalues for symmetry : 6 -0.679052 Huckel EHT eigenvalues for symmetry : 7 -0.679052 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:14:00 2019 Host name : nazare087.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 -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 -198.636219772 1.53D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002452 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.712588520 3.11D-01 -7.64D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001876 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.715962703 6.21D-02 -3.37D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002643 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.716282966 1.96D-02 -3.20D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002216 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.716304402 4.87D-03 -2.14D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002362 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.716305505 5.55D-04 -1.10D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002317 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.716305522 4.96D-05 -1.68D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002320 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.716305522 2.89D-06 -1.31D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002320 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.716305522 4.66D-07 -6.54D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.716305521784 4.66D-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 -26.44160319 -1.69815258 -0.68962328 0.67927685 0.98599109 2.06763077 2.14286019 3.19768988 3.79659548 7.10597273 7.25279343 8.72005458 8.89018575 9.17489394 13.23789845 22.08618773 2 B3u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065 7.32920935 8.60940886 8.84471716 3 B2u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065 7.32920935 8.60940886 8.84471716 4 B1g 2.14286019 7.25279343 8.72005458 5 B1u -26.44143461 -1.53578787 -0.01784864 0.76535453 1.18692611 2.27298326 3.15794789 3.40144988 4.68011363 7.33260015 7.61487847 8.81066301 9.02288785 10.53030813 14.23932780 22.17671016 6 B2g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119 7.44835043 8.98786867 9.14401413 7 B3g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119 7.44835043 8.98786867 9.14401413 8 Au 2.27298326 7.33260015 8.81066301 E(LUMO) : -0.01784864 au (symmetry 5) - E(HOMO) : -0.68962328 au (symmetry 1) ------------------------------------------ gap : 0.67177464 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.716305521784 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -225.716305521784 @ Final gradient norm: 0.000000465828 Date and time (Linux) : Wed Oct 9 10:14:00 2019 Host name : nazare087.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 -0.0035 0.0056 0.0337 -0.0040 0.0883 0.0000 2 F :s -0.0122 0.6710 0.1409 -0.2255 0.0399 0.5241 0.0000 3 F :s 0.0039 0.0042 -0.0036 -0.5043 0.1071 -0.0832 -0.0000 4 F :s 0.0014 -0.0198 0.0445 2.0770 -0.2361 -0.0659 -0.0000 5 F :pz -0.0014 -0.0455 0.6122 -0.0346 -0.1239 -0.4725 -0.0000 6 F :pz 0.0004 -0.0181 0.0363 -0.1357 -1.0945 0.2087 0.0000 7 F :pz 0.0005 0.0058 0.0151 0.2212 0.9590 0.2809 -0.0000 8 F :dxx 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 0.0046 9 F :dyy 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 -0.0046 10 F :dzz 0.0008 0.0011 -0.0027 -0.0509 0.0102 -0.0186 0.0000 11 F :dxx 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 -0.3521 12 F :dyy 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 0.3521 13 F :dzz 0.0015 0.0077 -0.0208 -0.3789 0.1594 -0.4151 -0.0000 14 F :fxxz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 0.0036 15 F :fyyz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 -0.0036 16 F :fzzz 0.0001 0.0004 0.0000 0.0116 0.0699 -0.0120 -0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.6327 -0.1122 0.0295 0.0000 -0.0000 -0.0670 2 F :s -2.8980 -0.4613 0.1555 0.0000 -0.0000 -0.2539 3 F :s 0.9540 0.1161 -0.0677 -0.0000 0.0000 0.1059 4 F :s -0.7272 -0.0561 0.1390 -0.0000 0.0000 -0.0591 5 F :pz 0.1333 -2.4100 -0.3292 0.0000 -0.0000 0.2040 6 F :pz -0.2706 3.9849 0.4634 -0.0000 -0.0000 -1.0015 7 F :pz 0.0536 0.0994 -0.0161 -0.0000 0.0000 0.1264 8 F :dxx 0.1361 0.0182 -0.0109 -0.0091 -0.4084 -0.2152 9 F :dyy 0.1361 0.0182 -0.0109 0.0091 0.4084 -0.2152 10 F :dzz 0.1313 0.0259 -0.0118 0.0000 -0.0000 0.4897 11 F :dxx 0.8349 0.0165 -0.0676 -0.0025 0.1987 0.1918 12 F :dyy 0.8349 0.0165 -0.0676 0.0025 -0.1987 0.1918 13 F :dzz 0.6472 0.1957 -0.0825 -0.0000 0.0000 -0.1678 14 F :fxxz 0.0193 -0.2922 0.2562 -0.3529 0.0098 0.1210 15 F :fyyz 0.0193 -0.2922 0.2562 0.3529 -0.0098 0.1210 16 F :fzzz 0.0105 -0.2694 -0.1941 -0.0000 0.0000 0.1202 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6915 -0.2601 0.1359 -2.4446 0.1325 -0.0000 0.0488 2 F :px -0.0033 -0.8437 -0.2654 4.0617 0.0032 0.0000 0.4335 3 F :px -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945 4 F :dxz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944 5 F :dxz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566 6 F :fxxx -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643 7 F :fxyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643 8 F :fxzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356 Orbital 8 1 F :px 0.0447 2 F :px 3.1875 3 F :px -0.4153 4 F :dxz -0.1379 5 F :dxz 0.0724 6 F :fxxx -0.5265 7 F :fxyy -0.5265 8 F :fxzz -0.5682 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6915 -0.2601 0.1359 -2.4446 0.1325 0.0000 0.0488 2 F :py -0.0033 -0.8437 -0.2654 4.0617 0.0032 -0.0000 0.4335 3 F :py -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945 4 F :dyz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944 5 F :dyz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566 6 F :fxxy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643 7 F :fyyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643 8 F :fyzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356 Orbital 8 1 F :py 0.0447 2 F :py 3.1875 3 F :py -0.4153 4 F :dyz -0.1379 5 F :dyz 0.0724 6 F :fxxy -0.5265 7 F :fyyy -0.5265 8 F :fyzz -0.5682 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0093 0.0183 0.8168 2 F :dxy 0.7041 0.0049 -0.3974 3 F :fxyz -0.0073 0.7058 -0.0196 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0011 0.0016 0.0385 -0.0685 0.0000 -0.1018 2 F :s -0.0122 0.7191 -0.1598 -0.0847 -0.4382 0.0000 -0.3751 3 F :s 0.0040 0.0044 -0.0094 -0.3127 -0.6073 -0.0000 -0.2786 4 F :s 0.0006 0.0051 -0.1005 1.0605 3.9315 0.0000 2.4157 5 F :pz -0.0012 0.0650 0.7274 -0.2259 0.0428 0.0000 -0.8246 6 F :pz 0.0004 -0.0029 -0.0479 -0.6499 0.6385 -0.0000 1.4442 7 F :pz 0.0007 -0.0104 0.2117 0.9385 -1.7907 -0.0000 -1.1111 8 F :dxx 0.0010 0.0011 -0.0021 -0.0349 -0.0438 0.0015 -0.0174 9 F :dyy 0.0010 0.0011 -0.0021 -0.0349 -0.0438 -0.0015 -0.0174 10 F :dzz 0.0008 -0.0002 0.0001 -0.0293 -0.0573 -0.0000 -0.0038 11 F :dxx 0.0018 0.0022 -0.0065 -0.2070 -0.4624 -0.3581 -0.4853 12 F :dyy 0.0018 0.0022 -0.0065 -0.2070 -0.4624 0.3581 -0.4853 13 F :dzz 0.0016 -0.0011 0.0014 -0.2433 -0.4562 -0.0000 0.2930 14 F :fxxz 0.0001 -0.0001 0.0041 0.0437 -0.0395 -0.0015 -0.1098 15 F :fyyz 0.0001 -0.0001 0.0041 0.0437 -0.0395 0.0015 -0.1098 16 F :fzzz 0.0001 0.0003 0.0047 0.0449 -0.0436 0.0000 -0.0963 Orbital 8 9 10 11 12 1 F :s -0.6049 0.1506 0.0000 0.1338 0.0000 2 F :s -2.7889 0.7867 0.0000 0.3491 0.0000 3 F :s 1.0586 -0.2555 0.0000 -0.1349 -0.0000 4 F :s -1.7415 0.5634 -0.0000 -0.2362 0.0000 5 F :pz -0.6670 -2.3803 -0.0000 0.3627 -0.0000 6 F :pz 1.0076 3.8895 0.0000 0.5424 -0.0000 7 F :pz 0.5060 0.1687 0.0000 -0.1738 -0.0000 8 F :dxx 0.1421 -0.0190 0.0161 -0.0955 0.4106 9 F :dyy 0.1421 -0.0190 -0.0161 -0.0955 -0.4106 10 F :dzz 0.1331 -0.0456 -0.0000 0.1123 -0.0000 11 F :dxx 0.9015 -0.1831 -0.0033 0.0284 -0.2104 12 F :dyy 0.9015 -0.1831 0.0033 0.0284 0.2104 13 F :dzz 0.7938 -0.4783 0.0000 -0.0195 -0.0000 14 F :fxxz -0.0780 -0.2173 -0.3537 0.0884 0.0159 15 F :fyyz -0.0780 -0.2173 0.3537 0.0884 -0.0159 16 F :fzzz -0.0737 -0.2953 -0.0000 -0.3049 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910 2 F :px -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491 3 F :px 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073 4 F :dxz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007 5 F :dxz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388 6 F :fxxx 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029 7 F :fxyy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029 8 F :fxzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970 Orbital 8 1 F :px 0.0436 2 F :px -1.6401 3 F :px 0.1511 4 F :dxz -0.7227 5 F :dxz 0.4523 6 F :fxxx 0.2947 7 F :fxyy 0.2947 8 F :fxzz 0.1567 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910 2 F :py -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491 3 F :py 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073 4 F :dyz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007 5 F :dyz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388 6 F :fxxy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029 7 F :fyyy 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029 8 F :fyzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970 Orbital 8 1 F :py 0.0436 2 F :py -1.6401 3 F :py 0.1511 4 F :dyz -0.7227 5 F :dyz 0.4523 6 F :fxxy 0.2947 7 F :fyyy 0.2947 8 F :fyzz 0.1567 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0029 -0.0322 -0.8211 2 F :dxy 0.7162 0.0066 0.4207 3 F :fxyz 0.0030 0.7075 -0.0317 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:14:00 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.2942987596377122 Iter. 1: Coupled cluster CC2 energy : -199.2942855582802508 Iter. 2: Coupled cluster CC2 energy : -199.3036927317898801 Iter. 3: Coupled cluster CC2 energy : -199.3059446071397360 Iter. 4: Coupled cluster CC2 energy : -199.3058915171511387 Iter. 5: Coupled cluster CC2 energy : -199.3058797902003221 Iter. 6: Coupled cluster CC2 energy : -199.3058907187001978 Iter. 7: Coupled cluster CC2 energy : -199.3058912994195282 Iter. 8: Coupled cluster CC2 energy : -199.3058910444474634 Iter. 9: Coupled cluster CC2 energy : -199.3058910442566400 CC2 energy converged to within 0.10D-07 is -199.305891044257 Final 2-norm of the CC vector function: 1.30926578D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total MP2 energy: -199.2942987596 Total CC2 energy: -199.3058910443 +--------------------------------------------+ ! 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: 20587 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 0.9224195076 25.1003116254 2 1.0482303736 28.5237994360 3 1.0536909785 28.6723900557 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.383471536609107 @@ 1 2 -198.257660670677666 @@ 1 3 -198.252200065712543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5108 % Double Excitation Contribution : 13.4892 % ||T1||/||T2|| : 2.5325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.910254 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.201770 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.231705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.186022 Printed all double excitations greater than 0.073455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0925 % Double Excitation Contribution : 7.9075 % ||T1||/||T2|| : 3.4127 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 | 40 | | 0.675987 | | 3 3 | 1 1 | 47 | | -0.675987 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.066399 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.066399 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.152060 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.152060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191930 Printed all double excitations greater than 0.056240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7213 % Double Excitation Contribution : 5.2787 % ||T1||/||T2|| : 4.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.904150 | | 2 2 | 1 1 | 40 | | -0.218204 | | 3 3 | 1 1 | 47 | | -0.218204 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.100362 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.087180 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.048046 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.051513 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.051513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194650 Printed all double excitations greater than 0.045951 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8474332743 23.0598324184 2 0.9819762971 26.7209343063 3 1.0238126312 27.8593588667 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.458457769987632 @@ 1 2 -198.323914747125940 @@ 1 3 -198.282078413052261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4865 % Double Excitation Contribution (+/-): 0.2657 % / 1.2478 % ||T1||/||T2|| : 8.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.970238 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.061463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5303 % Double Excitation Contribution (+/-): 0.6520 % / 0.8178 % ||T1||/||T2|| : 8.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.209405 | | 2 2 | 1 1 | 40 | | 0.620322 | | 3 3 | 1 1 | 47 | | 0.620327 | | 6 6 | 1 1 | 82 | | 0.266341 | | 7 7 | 1 1 | 89 | | 0.266344 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.044400 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.044400 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050470 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050470 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.025266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5600 % Double Excitation Contribution (+/-): 0.9655 % / 1.4745 % ||T1||/||T2|| : 6.3232 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 | 40 | | -0.684582 | | 3 3 | 1 1 | 47 | | 0.684596 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.059485 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.059487 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.065732 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.065733 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.034848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1118599650 3.0438644843 2 0.9290271729 25.2801153432 3 0.9483023452 25.8046194629 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.194031079294945 @@ 2 2 -198.376863871358722 @@ 2 3 -198.357588699040349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0296 % Double Excitation Contribution : 5.9704 % ||T1||/||T2|| : 3.9685 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 | 52 | | 0.964432 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.187149 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.050816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4570 % Double Excitation Contribution : 11.5430 % ||T1||/||T2|| : 2.7683 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 | 22 | | -0.606868 | | 5 6 | 2 1 | 53 | | 0.713351 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.179984 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.205163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.188103 Printed all double excitations greater than 0.067950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5296 % Double Excitation Contribution : 4.4704 % ||T1||/||T2|| : 4.6227 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 | 22 | | 0.736592 | | 5 6 | 2 1 | 53 | | 0.639121 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.056296 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.050717 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.096246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042286 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0717008307 1.9510788524 2 0.9066151607 24.6702534687 3 0.9252854594 25.1782981386 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.234190213555934 @@ 2 2 -198.399275883544846 @@ 2 3 -198.380605584893289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4592 % Double Excitation Contribution (+/-): 0.3119 % / 1.2289 % ||T1||/||T2|| : 7.9939 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 | 52 | | 0.985182 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.078318 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.6023 % / 1.0632 % ||T1||/||T2|| : 7.6837 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 | 22 | | 0.822362 | | 5 6 | 2 1 | 53 | | 0.542567 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.056719 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.059388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1514 % Double Excitation Contribution (+/-): 1.9599 % / 2.8887 % ||T1||/||T2|| : 4.4299 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 | 22 | | -0.508063 | | 5 6 | 2 1 | 53 | | 0.821716 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.083967 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.090095 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.094196 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.096863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044039 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1118599650 3.0438644843 2 0.9290271729 25.2801153432 3 0.9483023452 25.8046194629 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.194031079294945 @@ 3 2 -198.376863871358751 @@ 3 3 -198.357588699040349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0296 % Double Excitation Contribution : 5.9704 % ||T1||/||T2|| : 3.9685 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 | 55 | | 0.964432 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.187149 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.050816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4570 % Double Excitation Contribution : 11.5430 % ||T1||/||T2|| : 2.7683 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 | 25 | | -0.606868 | | 5 7 | 2 1 | 56 | | 0.713351 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.179984 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.205163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.188103 Printed all double excitations greater than 0.067950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5296 % Double Excitation Contribution : 4.4704 % ||T1||/||T2|| : 4.6227 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 | 25 | | 0.736592 | | 5 7 | 2 1 | 56 | | 0.639121 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.056296 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.096246 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.050717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195479 Printed all double excitations greater than 0.042286 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0717008307 1.9510788524 2 0.9066151607 24.6702534687 3 0.9252854594 25.1782981386 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.234190213555934 @@ 3 2 -198.399275883544846 @@ 3 3 -198.380605584893289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4592 % Double Excitation Contribution (+/-): 0.3119 % / 1.2289 % ||T1||/||T2|| : 7.9939 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 | 55 | | 0.985182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.078318 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.6023 % / 1.0632 % ||T1||/||T2|| : 7.6837 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 | 25 | | 0.822362 | | 5 7 | 2 1 | 56 | | 0.542567 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.056719 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.059388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1514 % Double Excitation Contribution (+/-): 1.9599 % / 2.8887 % ||T1||/||T2|| : 4.4299 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 | 25 | | -0.508063 | | 5 7 | 2 1 | 56 | | 0.821716 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.083967 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.090095 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.094196 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.096863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044039 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0467785371 28.4842929549 2 1.0482287912 28.5237563777 3 1.1209250567 30.5019223880 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.259112507189116 @@ 4 2 -198.257662253040280 @@ 4 3 -198.184965987573349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1911 % Double Excitation Contribution : 7.8089 % ||T1||/||T2|| : 3.4360 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 | 17 | | -0.678220 | | 3 2 | 1 1 | 10 | | 0.678205 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.059872 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.059870 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.148348 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.148345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.192032 Printed all double excitations greater than 0.055889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5440 % Double Excitation Contribution : 8.4560 % ||T1||/||T2|| : 3.2903 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 | 17 | | 0.673952 | | 3 2 | 1 1 | 10 | | 0.673988 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.066201 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.066206 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.151595 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.151603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6554 % Double Excitation Contribution : 6.3446 % ||T1||/||T2|| : 3.8421 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 | 37 | | -0.680368 | | 7 6 | 1 1 | 30 | | 0.680293 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.122266 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.122254 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.058528 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.058522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.193551 Printed all double excitations greater than 0.050377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 3 1.12084202D+00 1.35666022D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.02337116 2 1.04641776 3 1.12084202 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00135666 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0238122654 27.8593489121 2 1.0466903252 28.4818925883 3 1.1042686565 30.0486786821 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.282078778878713 @@ 4 2 -198.259200719039910 @@ 4 3 -198.201622387789428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5600 % Double Excitation Contribution (+/-): 0.9655 % / 1.4745 % ||T1||/||T2|| : 6.3233 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 | 17 | | 0.684590 | | 3 2 | 1 1 | 10 | | 0.684586 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.059485 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.059486 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.065732 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.065732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5263 % Double Excitation Contribution (+/-): 1.3985 % / 2.0753 % ||T1||/||T2|| : 5.2714 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 | 17 | | -0.693938 | | 3 2 | 1 1 | 10 | | 0.693959 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.069237 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.069237 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.075968 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.075968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3881 % Double Excitation Contribution (+/-): 1.5109 % / 2.1010 % ||T1||/||T2|| : 5.1659 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 | 37 | | -0.688446 | | 7 6 | 1 1 | 30 | | -0.688497 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.044464 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.044461 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.062446 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.067614 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.062451 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.067619 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.046547 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.046548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038010 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 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 0.4981643866 13.5557425240 2 0.9743304939 26.5128814172 3 1.0189266150 27.7264036032 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.807726657637915 @@ 5 2 -198.331560550350815 @@ 5 3 -198.286964429232455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7666 % Double Excitation Contribution : 3.2334 % ||T1||/||T2|| : 5.4706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.934240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.076113 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.052611 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.039747 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.039392 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.039392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3066 % Double Excitation Contribution : 6.6934 % ||T1||/||T2|| : 3.7336 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 | 83 | | -0.682507 | | 3 7 | 1 1 | 90 | | 0.682507 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.127785 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.127785 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.057292 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.057292 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068705 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.193191 Printed all double excitations greater than 0.051743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1088 % Double Excitation Contribution : 9.8912 % ||T1||/||T2|| : 3.0183 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 | 83 | | -0.508953 | | 3 7 | 1 1 | 90 | | -0.508953 | | 5 1 | 1 2 | 15 | | 0.483073 | | 5 1 | 2 3 | 30 | | 0.335062 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.121481 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.121481 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.153525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.189851 Printed all double excitations greater than 0.062901 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 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 0.1496129525 4.0711755320 2 0.9164683472 24.9383723124 3 0.9523816611 25.9156232958 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.156278091801966 @@ 5 2 -198.389422697038441 @@ 5 3 -198.353509383116005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.1158 % / 0.3478 % ||T1||/||T2|| : 14.6525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.988345 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.016361 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013928 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.016651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1430 % Double Excitation Contribution (+/-): 0.7925 % / 1.0645 % ||T1||/||T2|| : 7.2699 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 | 83 | | -0.665409 | | 3 7 | 1 1 | 90 | | -0.665409 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.055790 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.055790 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.048219 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198134 Printed all double excitations greater than 0.027254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5778 % Double Excitation Contribution (+/-): 0.9704 % / 1.4518 % ||T1||/||T2|| : 6.3471 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 | 83 | | -0.694741 | | 3 7 | 1 1 | 90 | | 0.694741 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.061189 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.061189 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.056286 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.056286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031127 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907288594 5.1899962738 2 0.8600063812 23.4019640632 3 1.0113923133 27.5213848232 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.115162184829956 @@ 6 2 -198.445884663006836 @@ 6 3 -198.294498730994121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5552 % Double Excitation Contribution : 7.4448 % ||T1||/||T2|| : 3.5259 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 | 22 | | 0.957215 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.217496 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7329 % Double Excitation Contribution : 7.2671 % ||T1||/||T2|| : 3.5722 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 | 53 | | 0.958863 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.181625 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.081058 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192596 Printed all double excitations greater than 0.053915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | 23 | | 0.950260 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.080872 | | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.064157 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.194042 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.060140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607955460 4.3754693827 2 0.8400280913 22.8583271408 3 0.9969911160 27.1295083114 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.145095498209514 @@ 6 2 -198.465862952908225 @@ 6 3 -198.308899928254903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2473 % Double Excitation Contribution (+/-): 0.2982 % / 1.4545 % ||T1||/||T2|| : 7.4870 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 | 22 | | 0.984524 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.089445 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3574 % Double Excitation Contribution (+/-): 1.0461 % / 1.5965 % ||T1||/||T2|| : 6.0697 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 | 53 | | 0.977518 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086523 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.080087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3439 % Double Excitation Contribution (+/-): 1.4012 % / 2.2549 % ||T1||/||T2|| : 5.1334 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 | 23 | | 0.969745 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.050487 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.093854 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.098424 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1907288594 5.1899962738 2 0.8600063812 23.4019640632 3 1.0113923133 27.5213848232 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.115162184829984 @@ 7 2 -198.445884663006836 @@ 7 3 -198.294498730994121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5552 % Double Excitation Contribution : 7.4448 % ||T1||/||T2|| : 3.5259 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 | 25 | | 0.957215 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.217496 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7329 % Double Excitation Contribution : 7.2671 % ||T1||/||T2|| : 3.5722 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 | 56 | | 0.958863 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.181625 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.081058 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192596 Printed all double excitations greater than 0.053915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4684 % Double Excitation Contribution : 8.5316 % ||T1||/||T2|| : 3.2743 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 | 26 | | 0.950260 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.080872 | | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.064157 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.194042 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.060140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058418 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1607955460 4.3754693827 2 0.8400280913 22.8583271408 3 0.9969911160 27.1295083114 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.145095498209514 @@ 7 2 -198.465862952908225 @@ 7 3 -198.308899928254931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2473 % Double Excitation Contribution (+/-): 0.2982 % / 1.4545 % ||T1||/||T2|| : 7.4870 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 | 25 | | 0.984524 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.089445 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198240 Printed all double excitations greater than 0.026478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3574 % Double Excitation Contribution (+/-): 1.0461 % / 1.5965 % ||T1||/||T2|| : 6.0697 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 | 56 | | 0.977518 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086523 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.080087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3439 % Double Excitation Contribution (+/-): 1.4012 % / 2.2549 % ||T1||/||T2|| : 5.1334 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 | 26 | | 0.969745 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.050487 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.093854 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.098424 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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. 30 3 1.19435261D+00 2.48475810D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.97316337 2 0.97433563 3 1.19435261 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.484758D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9731606492 26.4810483223 2 0.9743312923 26.5129031428 3 1.1942846796 32.4981392719 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.332730395098054 @@ 8 2 -198.331559751948021 @@ 8 3 -198.111606364684860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5352 % Double Excitation Contribution : 6.4648 % ||T1||/||T2|| : 3.8037 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 | 37 | | -0.683331 | | 3 6 | 1 1 | 30 | | 0.683057 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.126987 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.127041 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.055987 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.056011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3065 % Double Excitation Contribution : 6.6935 % ||T1||/||T2|| : 3.7336 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 | 37 | | 0.682440 | | 3 6 | 1 1 | 30 | | 0.682573 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.127793 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127769 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.057304 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.057293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.193191 Printed all double excitations greater than 0.051744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1881 % Double Excitation Contribution : 7.8119 % ||T1||/||T2|| : 3.4352 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 | 17 | | -0.678810 | | 7 2 | 1 1 | 10 | | 0.675475 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.063318 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.063621 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.142990 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.143697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.055900 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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. 30 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9523778133 25.9155185921 2 0.9735948021 26.4928622261 3 1.1770198484 32.0283393184 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.353513230908021 @@ 8 2 -198.332296242108811 @@ 8 3 -198.128871195826292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5777 % Double Excitation Contribution (+/-): 0.9704 % / 1.4519 % ||T1||/||T2|| : 6.3468 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 | 37 | | 0.694739 | | 3 6 | 1 1 | 30 | | 0.694743 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.061191 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.061191 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.056287 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.056287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1862 % Double Excitation Contribution (+/-): 1.1267 % / 1.6871 % ||T1||/||T2|| : 5.8770 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 | 37 | | -0.696405 | | 3 6 | 1 1 | 30 | | 0.696415 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064766 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.064766 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.059687 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.059687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3314 % Double Excitation Contribution (+/-): 1.5077 % / 2.1609 % ||T1||/||T2|| : 5.1243 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 | 17 | | 0.693164 | | 7 2 | 1 1 | 10 | | 0.693229 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.068125 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.074782 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.068120 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.074776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.3058910442566400 Iter. 1: Coupled cluster CCSD energy : -199.2800786324568207 Iter. 2: Coupled cluster CCSD energy : -199.2906022986286132 Iter. 3: Coupled cluster CCSD energy : -199.2968020520378900 Iter. 4: Coupled cluster CCSD energy : -199.2973933461758520 Iter. 5: Coupled cluster CCSD energy : -199.2975299335737702 Iter. 6: Coupled cluster CCSD energy : -199.2975268820457018 Iter. 7: Coupled cluster CCSD energy : -199.2975177449910689 Iter. 8: Coupled cluster CCSD energy : -199.2975058201686238 Iter. 9: Coupled cluster CCSD energy : -199.2975043080361104 Iter. 10: Coupled cluster CCSD energy : -199.2975037156711267 Iter. 11: Coupled cluster CCSD energy : -199.2975034535675434 Iter. 12: Coupled cluster CCSD energy : -199.2975034565130557 CCSD energy converged to within 0.10D-07 is -199.297503456513 Final 2-norm of the CC vector function: 1.84120641D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total RSTAR energy: -199.3058910443 Total CCSD energy: -199.2975034565 +--------------------------------------------+ ! 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: 20587 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 0.3517939682 9.5728008327 2 0.3557071933 9.6792851024 3 0.7345151177 19.9871730756 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.945709488268335 @@ 1 2 -198.941796263241486 @@ 1 3 -198.562988338820333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1062 % Double Excitation Contribution : 99.8938 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.013374 | | 3 3 | 1 1 | 47 | | -0.013374 | | 6 6 | 1 1 | 82 | | -0.017097 | | 7 7 | 1 1 | 89 | | 0.017097 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.573026 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.573026 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.389893 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.389893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.006519 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1808 % Double Excitation Contribution : 99.8192 % ||T1||/||T2|| : 0.0426 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 | 40 | | -0.013766 | | 3 3 | 1 1 | 47 | | -0.013766 | | 5 5 | 1 2 | 68 | | -0.026270 | | 6 6 | 1 1 | 82 | | 0.017342 | | 7 7 | 1 1 | 89 | | 0.017342 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.565851 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.565851 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.399373 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.399373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008503 Printed all double excitations greater than 0.199819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4066 % Double Excitation Contribution : 73.5934 % ||T1||/||T2|| : 0.5990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.131207 | | 5 5 | 1 2 | 68 | | -0.478476 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.777913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.102775 Printed all double excitations greater than 0.171573 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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 0.8352477941 22.7282486358 2 0.9803210361 26.6758923634 3 1.0299613011 28.0266726853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.462255662413497 @@ 1 2 -198.317182420377804 @@ 1 3 -198.267542155424394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6840 % Double Excitation Contribution (+/-): 0.1834 % / 2.1327 % ||T1||/||T2|| : 6.4944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.966406 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.093754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.030437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6290 % Double Excitation Contribution (+/-): 0.3483 % / 1.0227 % ||T1||/||T2|| : 8.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.291179 | | 2 2 | 1 1 | 40 | | 0.565905 | | 3 3 | 1 1 | 47 | | 0.565905 | | 6 6 | 1 1 | 82 | | 0.340833 | | 7 7 | 1 1 | 89 | | 0.340833 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.025592 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.030885 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.025592 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.030885 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.042486 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.042486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198624 Printed all double excitations greater than 0.023418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2844 % Double Excitation Contribution (+/-): 0.2754 % / 1.4402 % ||T1||/||T2|| : 7.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.943328 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.070875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026196 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1040075757 2.8301901040 2 0.7414081488 20.1747419944 3 0.9534426380 25.9444939438 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.193495880780574 @@ 2 2 -198.556095307677083 @@ 2 3 -198.344060818548741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8770 % Double Excitation Contribution : 10.1230 % ||T1||/||T2|| : 2.9797 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 | 52 | | 0.942585 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.278849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1891 % Double Excitation Contribution : 90.8109 % ||T1||/||T2|| : 0.3181 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 | 23 | | -0.104498 | | 5 6 | 1 1 | 52 | | 0.265481 | | 5 6 | 2 1 | 53 | | -0.062835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.912849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.060627 Printed all double excitations greater than 0.190589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1516 % Double Excitation Contribution : 4.8484 % ||T1||/||T2|| : 4.4300 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 | 22 | | 0.626495 | | 5 6 | 2 1 | 53 | | 0.743735 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.045440 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.064925 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053708 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.053911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0676174059 1.8399632126 2 0.6767258315 18.4146466053 3 0.9078090199 24.7027400298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.229886050563096 @@ 2 2 -198.620777625029774 @@ 2 3 -198.389694436611506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8933 % Double Excitation Contribution (+/-): 0.1673 % / 1.9394 % ||T1||/||T2|| : 6.8167 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 | 52 | | 0.981753 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.113096 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7429 % Double Excitation Contribution (+/-): 2.5509 % / 77.7062 % ||T1||/||T2|| : 0.4960 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 | 23 | | -0.194236 | | 1 2 | 3 1 | 24 | | -0.105841 | | 5 6 | 1 1 | 52 | | 0.361653 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.848454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.088866 Printed all double excitations greater than 0.179173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.2756 % / 1.5006 % ||T1||/||T2|| : 7.4364 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 | 22 | | 0.713667 | | 5 6 | 2 1 | 53 | | 0.678328 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.052714 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.038311 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1040075757 2.8301901040 2 0.7414081488 20.1747419944 3 0.9534426380 25.9444939438 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.193495880780574 @@ 3 2 -198.556095307677083 @@ 3 3 -198.344060818548741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8770 % Double Excitation Contribution : 10.1230 % ||T1||/||T2|| : 2.9797 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 | 55 | | 0.942585 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.278849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189607 Printed all double excitations greater than 0.063633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1891 % Double Excitation Contribution : 90.8109 % ||T1||/||T2|| : 0.3181 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 | 26 | | -0.104498 | | 5 7 | 1 1 | 55 | | 0.265481 | | 5 7 | 2 1 | 56 | | -0.062835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.912849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.060627 Printed all double excitations greater than 0.190589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1516 % Double Excitation Contribution : 4.8484 % ||T1||/||T2|| : 4.4300 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 | 25 | | 0.626495 | | 5 7 | 2 1 | 56 | | 0.743735 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.045440 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.064925 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.053911 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195091 Printed all double excitations greater than 0.044038 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.0676174059 1.8399632126 2 0.6767258315 18.4146466053 3 0.9078090199 24.7027400298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.229886050563067 @@ 3 2 -198.620777625029774 @@ 3 3 -198.389694436611506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8933 % Double Excitation Contribution (+/-): 0.1673 % / 1.9394 % ||T1||/||T2|| : 6.8167 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 | 55 | | 0.981753 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.113096 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7429 % Double Excitation Contribution (+/-): 2.5509 % / 77.7062 % ||T1||/||T2|| : 0.4960 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 | 26 | | -0.194236 | | 1 3 | 3 1 | 27 | | -0.105841 | | 5 7 | 1 1 | 55 | | 0.361653 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.848454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.088866 Printed all double excitations greater than 0.179173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.2756 % / 1.5006 % ||T1||/||T2|| : 7.4364 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 | 25 | | 0.713667 | | 5 7 | 2 1 | 56 | | 0.678328 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.052714 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.038311 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.3517929162 9.5727722041 2 0.8464527701 23.0331515439 3 1.0664178549 29.0187059793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.945710540348955 @@ 4 2 -198.451050686372014 @@ 4 3 -198.231085601566036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0541 % Double Excitation Contribution : 99.9459 % ||T1||/||T2|| : 0.0233 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 | 17 | | -0.009547 | | 3 2 | 1 1 | 10 | | -0.009547 | | 6 7 | 1 1 | 37 | | 0.012204 | | 7 6 | 1 1 | 30 | | 0.012204 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.818176 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.556688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.004653 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5366 % Double Excitation Contribution : 99.4634 % ||T1||/||T2|| : 0.0735 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 | 17 | | -0.043344 | | 3 2 | 1 1 | 10 | | -0.043344 | | 6 7 | 1 1 | 37 | | -0.027071 | | 7 6 | 1 1 | 30 | | -0.027071 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.534172 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.797221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.014651 Printed all double excitations greater than 0.199463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3534 % Double Excitation Contribution : 5.6466 % ||T1||/||T2|| : 4.0878 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 | 17 | | -0.644352 | | 3 2 | 1 1 | 10 | | 0.644351 | | 6 7 | 1 1 | 37 | | -0.236003 | | 7 6 | 1 1 | 30 | | 0.236003 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.055375 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.055375 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.115066 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.115065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.194271 Printed all double excitations greater than 0.047525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.3455061172 9.4016997018 2 0.7649598067 20.8156152045 3 1.0321289059 28.0856562127 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.951997339322759 @@ 4 2 -198.532543649841301 @@ 4 3 -198.265374550610915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2078 % Double Excitation Contribution (+/-): 0.0719 % / 99.7202 % ||T1||/||T2|| : 0.0456 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 | 17 | | 0.017079 | | 3 2 | 1 1 | 10 | | -0.017079 | | 6 7 | 1 1 | 37 | | -0.024936 | | 7 6 | 1 1 | 30 | | 0.024936 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.838887 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.522121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.009118 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3450 % Double Excitation Contribution (+/-): 0.0957 % / 98.5593 % ||T1||/||T2|| : 0.1168 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 | 17 | | 0.069024 | | 3 2 | 1 1 | 10 | | -0.069024 | | 6 7 | 1 1 | 37 | | 0.041241 | | 7 6 | 1 1 | 30 | | -0.041241 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.497433 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.816156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.023195 Printed all double excitations greater than 0.198650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3827 % Double Excitation Contribution (+/-): 0.2779 % / 1.3394 % ||T1||/||T2|| : 7.7994 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 | 17 | | 0.630596 | | 3 2 | 1 1 | 10 | | 0.630596 | | 6 7 | 1 1 | 37 | | 0.304761 | | 7 6 | 1 1 | 30 | | 0.304761 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027808 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.033002 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027808 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.033002 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.052959 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.052959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025435 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.4960895316 13.4992828461 2 0.8278341642 22.5265135033 3 0.8577914890 23.3416937794 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.801413924943006 @@ 5 2 -198.469669292344122 @@ 5 3 -198.439711967505559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0192 % Double Excitation Contribution : 5.9808 % ||T1||/||T2|| : 3.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.917686 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.049147 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.113799 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.068378 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.090829 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.090829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.193927 Printed all double excitations greater than 0.048911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6981 % Double Excitation Contribution : 99.3019 % ||T1||/||T2|| : 0.0838 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 | 83 | | 0.052975 | | 3 7 | 1 1 | 90 | | -0.052975 | | 6 2 | 1 1 | 43 | | 0.024745 | | 7 3 | 1 1 | 50 | | -0.024745 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.677334 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.677334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.016710 Printed all double excitations greater than 0.199301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1160 % Double Excitation Contribution : 89.8840 % ||T1||/||T2|| : 0.3355 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 | | 0.301503 | | 5 1 | 1 3 | 29 | | 0.076853 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.629088 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.629088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.063611 Printed all double excitations greater than 0.189614 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.1327203198 3.6115036132 2 0.3684383267 10.0257168642 3 0.3698823390 10.0650104392 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.164783136762793 @@ 5 2 -198.929065129861584 @@ 5 3 -198.927621117504486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5023 % Double Excitation Contribution (+/-): 0.1051 % / 0.3927 % ||T1||/||T2|| : 14.1392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987937 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003551 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009132 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009734 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.010892 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006218 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003558 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004880 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008357 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008357 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003275 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003448 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011945 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009728 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004183 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005378 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005378 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007465 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004662 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003254 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003254 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010889 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002846 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002846 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011296 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004312 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.002863 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.002863 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003129 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004976 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003663 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003332 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004163 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004422 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005504 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003051 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003568 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003067 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004096 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007216 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004096 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007216 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004163 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003679 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004422 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005504 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003051 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003568 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003067 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.005001 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010288 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003871 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005922 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004304 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005757 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003360 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003469 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005922 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004304 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005757 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003360 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003469 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004751 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003526 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003245 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002914 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003584 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.002964 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005261 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007136 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003811 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003035 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004175 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005503 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003348 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004195 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.002916 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005353 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007741 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005261 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007136 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004175 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005503 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003348 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004195 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003811 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003035 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.002916 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005353 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007741 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003247 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003247 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007388 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003129 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003169 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003169 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004461 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004014 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008399 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003250 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004166 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003292 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003655 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004948 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.002828 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003700 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004166 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003527 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003247 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003247 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003169 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007388 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003129 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003169 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004461 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004014 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008399 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003250 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004166 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003292 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003655 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004948 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.002828 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003700 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004166 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2488 % Double Excitation Contribution (+/-): 0.0693 % / 99.6819 % ||T1||/||T2|| : 0.0499 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 | 83 | | 0.028003 | | 3 7 | 1 1 | 90 | | -0.028003 | | 6 2 | 1 1 | 43 | | -0.018175 | | 7 3 | 1 1 | 50 | | 0.018175 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699511 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.009977 Printed all double excitations greater than 0.199751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3702 % Double Excitation Contribution (+/-): 0.0686 % / 99.5612 % ||T1||/||T2|| : 0.0610 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 | 83 | | 0.028310 | | 3 7 | 1 1 | 90 | | 0.028310 | | 5 1 | 1 2 | 15 | | 0.016117 | | 5 1 | 1 3 | 29 | | 0.030143 | | 6 2 | 1 1 | 43 | | -0.018048 | | 7 3 | 1 1 | 50 | | -0.018048 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699029 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.012169 Printed all double excitations greater than 0.199629 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1689876364 4.5983875018 2 0.6760726055 18.3968714221 3 0.8869083227 24.1340031282 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.128515820077297 @@ 6 2 -198.621430851011695 @@ 6 3 -198.410595133804975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9669 % Double Excitation Contribution : 16.0331 % ||T1||/||T2|| : 2.2885 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 | 22 | | 0.911368 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.366899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.183267 Printed all double excitations greater than 0.080083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4858 % Double Excitation Contribution : 84.5142 % ||T1||/||T2|| : 0.4281 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 | 54 | | -0.110544 | | 5 2 | 1 1 | 22 | | 0.365622 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.880502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.078704 Printed all double excitations greater than 0.183863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9773 % Double Excitation Contribution : 6.0227 % ||T1||/||T2|| : 3.9502 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 | 53 | | 0.955114 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.143959 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052114 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.049444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049082 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.1505715957 4.0972615409 2 0.5985961101 16.2886287376 3 0.8598460463 23.3976011286 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.146931860842699 @@ 6 2 -198.698907346448635 @@ 6 3 -198.437657410163354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8417 % Double Excitation Contribution (+/-): 0.1364 % / 3.0219 % ||T1||/||T2|| : 5.5374 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 | 22 | | 0.976969 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.153993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9802 % Double Excitation Contribution (+/-): 1.7971 % / 67.2227 % ||T1||/||T2|| : 0.6700 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 | 54 | | -0.200138 | | 5 2 | 1 1 | 22 | | 0.494400 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.786638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.111320 Printed all double excitations greater than 0.166156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1257 % Double Excitation Contribution (+/-): 0.4334 % / 1.4408 % ||T1||/||T2|| : 7.2356 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 | 53 | | 0.957265 | | 5 2 | 2 1 | 23 | | 0.232764 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.068968 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046891 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.033609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027381 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.1689876364 4.5983875018 2 0.6760726055 18.3968714221 3 0.8869083227 24.1340031282 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.128515820077297 @@ 7 2 -198.621430851011695 @@ 7 3 -198.410595133804946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9669 % Double Excitation Contribution : 16.0331 % ||T1||/||T2|| : 2.2885 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 | 25 | | 0.911368 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.366899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.183267 Printed all double excitations greater than 0.080083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4858 % Double Excitation Contribution : 84.5142 % ||T1||/||T2|| : 0.4281 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 | 57 | | -0.110544 | | 5 3 | 1 1 | 25 | | 0.365622 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.880502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.078704 Printed all double excitations greater than 0.183863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9773 % Double Excitation Contribution : 6.0227 % ||T1||/||T2|| : 3.9502 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 | 56 | | 0.955114 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.143959 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052114 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.049444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193884 Printed all double excitations greater than 0.049082 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.1505715957 4.0972615409 2 0.5985961101 16.2886287376 3 0.8598460463 23.3976011286 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.146931860842670 @@ 7 2 -198.698907346448635 @@ 7 3 -198.437657410163325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8417 % Double Excitation Contribution (+/-): 0.1364 % / 3.0219 % ||T1||/||T2|| : 5.5374 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 | 25 | | 0.976969 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.153993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9802 % Double Excitation Contribution (+/-): 1.7971 % / 67.2227 % ||T1||/||T2|| : 0.6700 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 | 57 | | -0.200138 | | 5 3 | 1 1 | 25 | | 0.494400 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.786638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.111320 Printed all double excitations greater than 0.166156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1257 % Double Excitation Contribution (+/-): 0.4334 % / 1.4408 % ||T1||/||T2|| : 7.2356 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 | 56 | | 0.957265 | | 5 3 | 2 1 | 26 | | 0.232764 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.068968 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046891 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.033609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027381 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.3664404154 9.9713509336 2 0.8278341642 22.5265135047 3 0.9962082994 27.1082067873 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.931063041107933 @@ 8 2 -198.469669292294810 @@ 8 3 -198.301295157144324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0624 % Double Excitation Contribution : 99.9376 % ||T1||/||T2|| : 0.0250 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 | 37 | | 0.014018 | | 3 6 | 1 1 | 30 | | -0.014018 | | 6 3 | 1 1 | 17 | | -0.009190 | | 7 2 | 1 1 | 10 | | 0.009190 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700385 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.004996 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6981 % Double Excitation Contribution : 99.3019 % ||T1||/||T2|| : 0.0838 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 | 37 | | -0.052975 | | 3 6 | 1 1 | 30 | | -0.052975 | | 6 3 | 1 1 | 17 | | -0.024745 | | 7 2 | 1 1 | 10 | | -0.024745 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677334 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.016710 Printed all double excitations greater than 0.199301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9003 % Double Excitation Contribution : 5.0997 % ||T1||/||T2|| : 4.3138 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 | 37 | | -0.680348 | | 3 6 | 1 1 | 30 | | 0.680356 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.105755 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.105754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194834 Printed all double excitations greater than 0.045165 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.3684384434 10.0257200423 2 0.7420946376 20.1934223036 3 0.9699096470 26.3925840530 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.929065013066975 @@ 8 2 -198.555408818923354 @@ 8 3 -198.327593809529503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2488 % Double Excitation Contribution (+/-): 0.0692 % / 99.6819 % ||T1||/||T2|| : 0.0499 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 | 37 | | -0.028004 | | 3 6 | 1 1 | 30 | | -0.028004 | | 6 3 | 1 1 | 17 | | 0.018174 | | 7 2 | 1 1 | 10 | | 0.018174 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699511 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.009977 Printed all double excitations greater than 0.199751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4641 % Double Excitation Contribution (+/-): 0.0993 % / 98.4365 % ||T1||/||T2|| : 0.1219 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 | 37 | | 0.073807 | | 3 6 | 1 1 | 30 | | -0.073807 | | 6 3 | 1 1 | 17 | | 0.040193 | | 7 2 | 1 1 | 10 | | -0.040193 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674506 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.024200 Printed all double excitations greater than 0.198530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4106 % Double Excitation Contribution (+/-): 0.3736 % / 1.2158 % ||T1||/||T2|| : 7.8687 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 | 37 | | 0.684405 | | 3 6 | 1 1 | 30 | | 0.684405 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.051972 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.051972 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033528 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025214 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2975034565130557 Iter. 1: Coupled cluster CC3 energy : -199.3213130505626509 Iter. 2: Coupled cluster CC3 energy : -199.3190998091656354 Iter. 3: Coupled cluster CC3 energy : -199.3215921933455377 Iter. 4: Coupled cluster CC3 energy : -199.3218540964341230 Iter. 5: Coupled cluster CC3 energy : -199.3217966992604033 Iter. 6: Coupled cluster CC3 energy : -199.3218277020142466 Iter. 7: Coupled cluster CC3 energy : -199.3218176284231049 Iter. 8: Coupled cluster CC3 energy : -199.3218163286162792 Iter. 9: Coupled cluster CC3 energy : -199.3218172118228892 Iter. 10: Coupled cluster CC3 energy : -199.3218164729287309 Iter. 11: Coupled cluster CC3 energy : -199.3218168952427334 Iter. 12: Coupled cluster CC3 energy : -199.3218169330148442 Iter. 13: Coupled cluster CC3 energy : -199.3218169786760257 Iter. 14: Coupled cluster CC3 energy : -199.3218168868642692 Iter. 15: Coupled cluster CC3 energy : -199.3218169138264102 Iter. 16: Coupled cluster CC3 energy : -199.3218169337546328 Iter. 17: Coupled cluster CC3 energy : -199.3218169399582678 CC3 energy converged to within 0.10D-07 is -199.321816939958 Final 2-norm of the CC vector function: 2.96453653D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2975034565 Total CC3 energy: -199.3218169400 +--------------------------------------------+ ! 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: 20587 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= 0.734515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2040704566 5.5530396017 2 0.2112156301 5.7474696629 3 0.6008258080 16.3493019055 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.117746483312033 @@ 1 2 -199.110601309817639 @@ 1 3 -198.720991131930276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0637 % Double Excitation Contribution : 99.9363 % ||T1||/||T2|| : 0.0253 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 | 40 | | 0.009437 | | 3 3 | 1 1 | 47 | | -0.009437 | | 6 6 | 1 1 | 82 | | -0.013211 | | 7 7 | 1 1 | 89 | | 0.013211 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.592629 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.592629 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.359115 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.359115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.005049 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1133 % Double Excitation Contribution : 99.8867 % ||T1||/||T2|| : 0.0337 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 | 40 | | -0.010099 | | 3 3 | 1 1 | 47 | | -0.010099 | | 5 5 | 1 2 | 68 | | -0.021043 | | 6 6 | 1 1 | 82 | | 0.013420 | | 7 7 | 1 1 | 89 | | 0.013420 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.576595 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.576595 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.383193 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.383193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.006731 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4556 % Double Excitation Contribution : 88.5444 % ||T1||/||T2|| : 0.3597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.095167 | | 1 1 | 3 3 | 29 | | -0.077247 | | 5 5 | 1 2 | 68 | | -0.307927 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.206469 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.206469 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.696250 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.348068 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.348068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.067692 Printed all double excitations greater than 0.188196 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= 0.600826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207854 5.655995 2 0.214813 5.845367 3 0.606153 16.494272 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= 0.606153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207707 5.651995 2 0.214675 5.841617 3 0.605950 16.488726 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= 0.605950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207713 5.652145 2 0.214681 5.841760 3 0.605956 16.488902 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.715860911323659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0649 % Double Excitation Contribution : 99.9351 % ||T1||/||T2|| : 0.0255 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 | 40 | | 0.009566 | | 3 3 | 1 1 | 47 | | -0.009566 | | 6 6 | 1 1 | 82 | | -0.013335 | | 7 7 | 1 1 | 89 | | 0.013335 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.591332 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.591332 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.361107 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.361107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.005095 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1143 % Double Excitation Contribution : 99.8857 % ||T1||/||T2|| : 0.0338 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 | 40 | | -0.010219 | | 3 3 | 1 1 | 47 | | -0.010219 | | 5 5 | 1 2 | 68 | | -0.021033 | | 6 6 | 1 1 | 82 | | 0.013538 | | 7 7 | 1 1 | 89 | | 0.013538 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.575801 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.575801 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384289 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.006763 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8691 % Double Excitation Contribution : 88.1309 % ||T1||/||T2|| : 0.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.097568 | | 1 1 | 3 3 | 29 | | -0.078818 | | 5 5 | 1 2 | 68 | | -0.313285 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.200151 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.200151 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.707007 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.337476 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.337476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.068903 Printed all double excitations greater than 0.187756 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= 0.214681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217602 5.921251 2 0.224143 6.099235 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= 0.224143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217380 5.915221 2 0.223931 6.093474 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= 0.223931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217385 5.915354 2 0.223936 6.093601 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.097881201608629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0678 % Double Excitation Contribution : 99.9322 % ||T1||/||T2|| : 0.0260 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 | 40 | | 0.009879 | | 3 3 | 1 1 | 47 | | -0.009879 | | 6 6 | 1 1 | 82 | | -0.013643 | | 7 7 | 1 1 | 89 | | 0.013643 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.588319 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.588319 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.365670 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.005207 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1174 % Double Excitation Contribution : 99.8826 % ||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 2 | 1 1 | 40 | | -0.010519 | | 3 3 | 1 1 | 47 | | -0.010519 | | 5 5 | 1 2 | 68 | | -0.021094 | | 6 6 | 1 1 | 82 | | 0.013823 | | 7 7 | 1 1 | 89 | | 0.013823 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.573922 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.573922 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.386860 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.386860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.006853 Printed all double excitations greater than 0.199883 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217538 5.919506 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217534 5.919411 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.104282588160970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0679 % Double Excitation Contribution : 99.9321 % ||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 2 | 1 1 | 40 | | 0.009885 | | 3 3 | 1 1 | 47 | | -0.009885 | | 6 6 | 1 1 | 82 | | -0.013652 | | 7 7 | 1 1 | 89 | | 0.013652 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.588309 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.588309 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.365682 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.005210 Printed all double excitations greater than 0.199932 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 1.029961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8311130726 22.6157371397 2 0.9768826270 26.5823284909 3 1.0129002069 27.5624166962 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.490703867384156 @@ 1 2 -198.344934312972697 @@ 1 3 -198.308916733061977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7368 % Double Excitation Contribution (+/-): 0.2338 % / 3.0294 % ||T1||/||T2|| : 5.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962858 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5720 % Double Excitation Contribution (+/-): 0.4735 % / 1.9545 % ||T1||/||T2|| : 6.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.293957 | | 2 2 | 1 1 | 40 | | 0.566398 | | 3 3 | 1 1 | 47 | | 0.566398 | | 6 6 | 1 1 | 82 | | 0.332352 | | 7 7 | 1 1 | 89 | | 0.332352 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.032098 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.055095 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.032098 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.055095 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054474 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.9624 % Double Excitation Contribution (+/-): 24.2951 % / 49.7425 % ||T1||/||T2|| : 0.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.491839 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.341768 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.292172 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.341767 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.292171 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.354272 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.354272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.101907 Printed all double excitations greater than 0.172090 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831179 22.617525 2 0.976902 26.582850 3 1.013415 27.576438 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831178 22.617511 2 0.976902 26.582867 3 1.013403 27.576099 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.308413927926097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7403 % Double Excitation Contribution (+/-): 0.2333 % / 3.0264 % ||T1||/||T2|| : 5.4477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962860 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.4726 % / 1.9486 % ||T1||/||T2|| : 6.3484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.293569 | | 2 2 | 1 1 | 40 | | 0.566492 | | 3 3 | 1 1 | 47 | | 0.566492 | | 6 6 | 1 1 | 82 | | 0.332405 | | 7 7 | 1 1 | 89 | | 0.332405 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.032050 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.054994 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.032050 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.054994 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054401 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4297 % Double Excitation Contribution (+/-): 23.7789 % / 48.7915 % ||T1||/||T2|| : 0.6148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.505783 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.338047 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.288453 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.338046 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.288452 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.351383 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.351382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.104747 Printed all double excitations greater than 0.170376 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= 0.976902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831332 22.621692 2 0.976953 26.584231 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.344864395359394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7512 % Double Excitation Contribution (+/-): 0.2329 % / 3.0159 % ||T1||/||T2|| : 5.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962884 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5965 % Double Excitation Contribution (+/-): 0.4704 % / 1.9331 % ||T1||/||T2|| : 6.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.293101 | | 2 2 | 1 1 | 40 | | 0.566614 | | 3 3 | 1 1 | 47 | | 0.566614 | | 6 6 | 1 1 | 82 | | 0.332518 | | 7 7 | 1 1 | 89 | | 0.332518 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.031940 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.054669 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.031940 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.054669 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054243 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031007 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831894 22.636985 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831893 22.636972 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.489923487159700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution (+/-): 0.2302 % / 2.9809 % ||T1||/||T2|| : 5.4902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.962940 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.116974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035839 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.953443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0955588189 2.6002877363 2 0.5952319180 16.1970844151 3 0.9493738942 25.8337777937 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.226258121037773 @@ 2 2 -198.726585021943833 @@ 2 3 -198.372443045769501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3833 % Double Excitation Contribution : 15.6167 % ||T1||/||T2|| : 2.3245 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 | 52 | | 0.913294 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.360457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183721 Printed all double excitations greater than 0.079036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7598 % Double Excitation Contribution : 88.2402 % ||T1||/||T2|| : 0.3651 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 | 23 | | -0.081136 | | 5 6 | 1 1 | 52 | | 0.324935 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.068585 Printed all double excitations greater than 0.187872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9852 % Double Excitation Contribution : 8.0148 % ||T1||/||T2|| : 3.3878 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 | 22 | | 0.633258 | | 5 6 | 2 1 | 53 | | 0.715971 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.080300 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067414 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.056841 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077914 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.057541 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.064880 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.082077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056621 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= 0.949374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095577 2.600779 2 0.595379 16.201097 3 0.949380 25.833939 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.372437122429744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3896 % Double Excitation Contribution : 15.6104 % ||T1||/||T2|| : 2.3251 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 | 52 | | 0.913329 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.360372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183728 Printed all double excitations greater than 0.079020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7579 % Double Excitation Contribution : 88.2421 % ||T1||/||T2|| : 0.3650 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 | 23 | | -0.081157 | | 5 6 | 1 1 | 52 | | 0.324896 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.068580 Printed all double excitations greater than 0.187874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9875 % Double Excitation Contribution : 8.0125 % ||T1||/||T2|| : 3.3883 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 | 22 | | 0.633265 | | 5 6 | 2 1 | 53 | | 0.715982 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.080293 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067400 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.056830 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077900 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.057535 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.064865 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.082064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191820 Printed all double excitations greater than 0.056613 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= 0.595379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097080 2.641688 2 0.606980 16.516774 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= 0.606980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097033 2.640410 2 0.606637 16.507419 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= 0.606637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097035 2.640445 2 0.606647 16.507703 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.715169980982552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8690 % Double Excitation Contribution : 15.1310 % ||T1||/||T2|| : 2.3683 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 | 52 | | 0.915947 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.354004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.184249 Printed all double excitations greater than 0.077797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6222 % Double Excitation Contribution : 88.3778 % ||T1||/||T2|| : 0.3626 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 | 23 | | -0.082910 | | 5 6 | 1 1 | 52 | | 0.321906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.068183 Printed all double excitations greater than 0.188019 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098904 2.691304 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098898 2.691142 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.222919289231044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4153 % Double Excitation Contribution : 14.5847 % ||T1||/||T2|| : 2.4200 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 | 52 | | 0.918923 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.346606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.184841 Printed all double excitations greater than 0.076380 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.907809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0649757457 1.7680799809 2 0.5259200496 14.3110125333 3 0.9011288491 24.5209633355 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.256841194247301 @@ 2 2 -198.795896890363338 @@ 2 3 -198.420688090860892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8121 % Double Excitation Contribution (+/-): 0.1717 % / 3.0162 % ||T1||/||T2|| : 5.5108 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 | 52 | | 0.976317 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.149882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1335 % Double Excitation Contribution (+/-): 2.4298 % / 74.4367 % ||T1||/||T2|| : 0.5486 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 | 23 | | -0.145908 | | 5 6 | 1 1 | 52 | | 0.440210 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.836715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.096195 Printed all double excitations greater than 0.175347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6969 % Double Excitation Contribution (+/-): 0.3492 % / 2.9539 % ||T1||/||T2|| : 5.4106 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 | 22 | | 0.715052 | | 5 6 | 2 1 | 53 | | 0.665292 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.037761 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.097167 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.060109 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 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= 0.901129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064992 1.768528 2 0.526172 14.317856 3 0.901123 24.520810 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.420693711889783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8142 % Double Excitation Contribution (+/-): 0.1717 % / 3.0141 % ||T1||/||T2|| : 5.5126 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 | 52 | | 0.976329 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.149815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1330 % Double Excitation Contribution (+/-): 2.4305 % / 74.4365 % ||T1||/||T2|| : 0.5486 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 | 23 | | -0.145991 | | 5 6 | 1 1 | 52 | | 0.440163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.836691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.096194 Printed all double excitations greater than 0.175348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6970 % Double Excitation Contribution (+/-): 0.3492 % / 2.9538 % ||T1||/||T2|| : 5.4106 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 | 22 | | 0.715058 | | 5 6 | 2 1 | 53 | | 0.665288 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.037756 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.097168 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.060107 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 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= 0.526172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066140 1.799748 2 0.538798 14.661452 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= 0.538798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066104 1.798793 2 0.538416 14.651031 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= 0.538416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066105 1.798807 2 0.538427 14.651335 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.783390268329157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9194 % Double Excitation Contribution (+/-): 0.1711 % / 2.9095 % ||T1||/||T2|| : 5.6090 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 | 52 | | 0.976891 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.146668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0743 % Double Excitation Contribution (+/-): 2.4504 % / 74.4753 % ||T1||/||T2|| : 0.5477 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 | 23 | | -0.150067 | | 5 6 | 1 1 | 52 | | 0.437197 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.835781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.096071 Printed all double excitations greater than 0.175415 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067375 1.833374 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067375 1.833365 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.254442018055386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0233 % Double Excitation Contribution (+/-): 0.1704 % / 2.8063 % ||T1||/||T2|| : 5.7091 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 | 52 | | 0.977447 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.143498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034506 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.953443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0955588189 2.6002877363 2 0.5952319180 16.1970844151 3 0.9493738942 25.8337777937 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.226258121037773 @@ 3 2 -198.726585021943833 @@ 3 3 -198.372443045769501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3833 % Double Excitation Contribution : 15.6167 % ||T1||/||T2|| : 2.3245 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 | 55 | | 0.913294 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.360457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183721 Printed all double excitations greater than 0.079036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7598 % Double Excitation Contribution : 88.2402 % ||T1||/||T2|| : 0.3651 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 | 26 | | -0.081136 | | 5 7 | 1 1 | 55 | | 0.324935 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.068585 Printed all double excitations greater than 0.187872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9852 % Double Excitation Contribution : 8.0148 % ||T1||/||T2|| : 3.3878 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 | 25 | | 0.633258 | | 5 7 | 2 1 | 56 | | 0.715971 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.056841 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.080300 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067414 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.057541 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077914 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.082077 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.064880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056621 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= 0.949374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095577 2.600779 2 0.595379 16.201097 3 0.949380 25.833939 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.372437122429744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3896 % Double Excitation Contribution : 15.6104 % ||T1||/||T2|| : 2.3251 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 | 55 | | 0.913329 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.360372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.183728 Printed all double excitations greater than 0.079020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7579 % Double Excitation Contribution : 88.2421 % ||T1||/||T2|| : 0.3650 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 | 26 | | -0.081157 | | 5 7 | 1 1 | 55 | | 0.324896 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.068580 Printed all double excitations greater than 0.187874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9875 % Double Excitation Contribution : 8.0125 % ||T1||/||T2|| : 3.3883 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 | 25 | | 0.633265 | | 5 7 | 2 1 | 56 | | 0.715982 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.056830 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.080293 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067400 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.057535 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077900 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.082064 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.064865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.191820 Printed all double excitations greater than 0.056613 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= 0.595379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097080 2.641688 2 0.606980 16.516774 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= 0.606980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097033 2.640410 2 0.606637 16.507419 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= 0.606637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097035 2.640445 2 0.606647 16.507703 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.715169980982552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8690 % Double Excitation Contribution : 15.1310 % ||T1||/||T2|| : 2.3683 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 | 55 | | 0.915947 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.354004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.184249 Printed all double excitations greater than 0.077797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6222 % Double Excitation Contribution : 88.3778 % ||T1||/||T2|| : 0.3626 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 | 26 | | -0.082910 | | 5 7 | 1 1 | 55 | | 0.321906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.068183 Printed all double excitations greater than 0.188019 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098904 2.691304 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098898 2.691142 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.222919289231044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4153 % Double Excitation Contribution : 14.5847 % ||T1||/||T2|| : 2.4200 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 | 55 | | 0.918923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.346606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.184841 Printed all double excitations greater than 0.076380 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.907809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0649757457 1.7680799809 2 0.5259200496 14.3110125333 3 0.9011288491 24.5209633355 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.256841194247301 @@ 3 2 -198.795896890363338 @@ 3 3 -198.420688090860892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8121 % Double Excitation Contribution (+/-): 0.1717 % / 3.0162 % ||T1||/||T2|| : 5.5108 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 | 55 | | 0.976317 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.149882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1335 % Double Excitation Contribution (+/-): 2.4298 % / 74.4367 % ||T1||/||T2|| : 0.5486 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 | 26 | | -0.145908 | | 5 7 | 1 1 | 55 | | 0.440210 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.836715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.096195 Printed all double excitations greater than 0.175347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6969 % Double Excitation Contribution (+/-): 0.3492 % / 2.9539 % ||T1||/||T2|| : 5.4106 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 | 25 | | 0.715052 | | 5 7 | 2 1 | 56 | | 0.665292 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.037761 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.097167 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.060109 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 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= 0.901129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064992 1.768528 2 0.526172 14.317856 3 0.901123 24.520810 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.420693711889783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8142 % Double Excitation Contribution (+/-): 0.1717 % / 3.0141 % ||T1||/||T2|| : 5.5126 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 | 55 | | 0.976329 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.149815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1330 % Double Excitation Contribution (+/-): 2.4305 % / 74.4365 % ||T1||/||T2|| : 0.5486 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 | 26 | | -0.145991 | | 5 7 | 1 1 | 55 | | 0.440163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.836691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.096194 Printed all double excitations greater than 0.175348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6970 % Double Excitation Contribution (+/-): 0.3492 % / 2.9538 % ||T1||/||T2|| : 5.4106 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 | 25 | | 0.715058 | | 5 7 | 2 1 | 56 | | 0.665288 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.037756 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.097168 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.060107 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.049529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196669 Printed all double excitations greater than 0.036349 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= 0.526172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066140 1.799748 2 0.538798 14.661452 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= 0.538798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066104 1.798793 2 0.538416 14.651031 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= 0.538416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066105 1.798807 2 0.538427 14.651335 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.783390268329185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9194 % Double Excitation Contribution (+/-): 0.1711 % / 2.9095 % ||T1||/||T2|| : 5.6090 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 | 55 | | 0.976891 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.146668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0743 % Double Excitation Contribution (+/-): 2.4504 % / 74.4753 % ||T1||/||T2|| : 0.5477 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 | 26 | | -0.150067 | | 5 7 | 1 1 | 55 | | 0.437197 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.835781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.096071 Printed all double excitations greater than 0.175415 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067375 1.833374 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067375 1.833365 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.254442018055386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0233 % Double Excitation Contribution (+/-): 0.1704 % / 2.8063 % ||T1||/||T2|| : 5.7091 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 | 55 | | 0.977447 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.143498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034506 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.066418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935028732 5.2654810277 2 0.5762217049 15.6797902017 3 1.0213729944 27.7929729730 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.128314066781485 @@ 4 2 -198.745595235074290 @@ 4 3 -198.300443945533999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0308 % Double Excitation Contribution : 99.9692 % ||T1||/||T2|| : 0.0175 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 | 17 | | -0.006470 | | 3 2 | 1 1 | 10 | | -0.006470 | | 6 7 | 1 1 | 37 | | 0.009161 | | 7 6 | 1 1 | 30 | | 0.009161 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.852142 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.503223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003508 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0729 % Double Excitation Contribution : 99.9271 % ||T1||/||T2|| : 0.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.015794 | | 3 2 | 1 1 | 10 | | -0.015794 | | 6 7 | 1 1 | 37 | | -0.008406 | | 7 6 | 1 1 | 30 | | -0.008406 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.497920 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.845952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.005401 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2842 % Double Excitation Contribution : 99.7158 % ||T1||/||T2|| : 0.0534 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 | 17 | | 0.034052 | | 3 2 | 1 1 | 10 | | -0.034052 | | 6 7 | 1 1 | 37 | | 0.015521 | | 7 6 | 1 1 | 30 | | -0.015521 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.472657 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.472657 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500413 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.010663 Printed all double excitations greater than 0.199716 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.021373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195050 5.307577 2 0.580242 15.789198 3 1.022793 27.831606 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.022793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195002 5.306267 2 0.580118 15.785817 3 1.022749 27.830406 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.299068300001352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006502 | | 3 2 | 1 1 | 10 | | -0.006502 | | 6 7 | 1 1 | 37 | | 0.009203 | | 7 6 | 1 1 | 30 | | 0.009203 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.851229 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.504719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.003521 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0752 % Double Excitation Contribution : 99.9248 % ||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 3 | 1 1 | 17 | | -0.016046 | | 3 2 | 1 1 | 10 | | -0.016046 | | 6 7 | 1 1 | 37 | | -0.008592 | | 7 6 | 1 1 | 30 | | -0.008592 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.499159 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.844842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.005485 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3079 % Double Excitation Contribution : 99.6921 % ||T1||/||T2|| : 0.0556 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 | 17 | | 0.035481 | | 3 2 | 1 1 | 10 | | -0.035481 | | 6 7 | 1 1 | 37 | | 0.016113 | | 7 6 | 1 1 | 30 | | -0.016113 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.472892 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.472892 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500033 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.011097 Printed all double excitations greater than 0.199692 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= 0.580118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208418 5.671344 2 0.613026 16.681299 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= 0.613026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207517 5.646834 2 0.610922 16.624046 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= 0.610922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207575 5.648412 2 0.611058 16.627745 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= 0.611058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207572 5.648310 2 0.611050 16.627505 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.710767352126993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0331 % Double Excitation Contribution : 99.9669 % ||T1||/||T2|| : 0.0182 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 | 17 | | -0.006828 | | 3 2 | 1 1 | 10 | | -0.006828 | | 6 7 | 1 1 | 37 | | 0.009516 | | 7 6 | 1 1 | 30 | | 0.009516 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.844512 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.515505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.003636 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0952 % Double Excitation Contribution : 99.9048 % ||T1||/||T2|| : 0.0309 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 | 17 | | -0.018088 | | 3 2 | 1 1 | 10 | | -0.018088 | | 6 7 | 1 1 | 37 | | -0.010097 | | 7 6 | 1 1 | 30 | | -0.010097 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.507884 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.836549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.006171 Printed all double excitations greater than 0.199905 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217766 5.925725 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217529 5.919270 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217535 5.919421 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.104282211272107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0346 % Double Excitation Contribution : 99.9654 % ||T1||/||T2|| : 0.0186 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 | 17 | | -0.007057 | | 3 2 | 1 1 | 10 | | -0.007057 | | 6 7 | 1 1 | 37 | | 0.009745 | | 7 6 | 1 1 | 30 | | 0.009745 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.840162 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.522326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.003719 Printed all double excitations greater than 0.199965 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 1.032129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1827933758 4.9740607806 2 0.4959454068 13.4953610109 3 1.0107428676 27.5037125069 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.139023564131861 @@ 4 2 -198.825871533183715 @@ 4 3 -198.311074072389459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1171 % Double Excitation Contribution (+/-): 0.0726 % / 99.8103 % ||T1||/||T2|| : 0.0342 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 | 17 | | 0.011241 | | 3 2 | 1 1 | 10 | | -0.011241 | | 6 7 | 1 1 | 37 | | -0.018577 | | 6 7 | 5 1 | 41 | | 0.007181 | | 7 6 | 1 1 | 30 | | 0.018577 | | 7 6 | 5 1 | 34 | | -0.007181 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889462 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.431412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.006844 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2281 % Double Excitation Contribution (+/-): 0.0862 % / 99.6857 % ||T1||/||T2|| : 0.0478 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 | 17 | | 0.028802 | | 3 2 | 1 1 | 10 | | -0.028802 | | 6 7 | 1 1 | 37 | | 0.012191 | | 7 6 | 1 1 | 30 | | -0.012191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.425762 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.884043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.009553 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2754 % Double Excitation Contribution (+/-): 32.5689 % / 67.1557 % ||T1||/||T2|| : 0.0526 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 | 17 | | -0.035877 | | 3 2 | 1 1 | 10 | | -0.035877 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.396427 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.351630 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.396427 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.351632 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.397183 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.397181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.010496 Printed all double excitations greater than 0.199724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.010743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183609 4.996263 2 0.497840 13.546918 3 1.011436 27.522566 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.011436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183583 4.995549 2 0.497779 13.545261 3 1.011413 27.521960 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.310403480884389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1176 % Double Excitation Contribution (+/-): 0.0726 % / 99.8098 % ||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 3 | 1 1 | 17 | | 0.011276 | | 3 2 | 1 1 | 10 | | -0.011276 | | 6 7 | 1 1 | 37 | | -0.018624 | | 6 7 | 5 1 | 41 | | 0.007178 | | 7 6 | 1 1 | 30 | | 0.018624 | | 7 6 | 5 1 | 34 | | -0.007178 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.888816 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.432706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.006858 Printed all double excitations greater than 0.199882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2313 % Double Excitation Contribution (+/-): 0.0862 % / 99.6825 % ||T1||/||T2|| : 0.0482 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 | 17 | | 0.029000 | | 3 2 | 1 1 | 10 | | -0.029000 | | 6 7 | 1 1 | 37 | | 0.012350 | | 7 6 | 1 1 | 30 | | -0.012350 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.426927 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.883295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.009619 Printed all double excitations greater than 0.199769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2857 % Double Excitation Contribution (+/-): 32.5173 % / 67.1970 % ||T1||/||T2|| : 0.0535 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 | 17 | | -0.036585 | | 3 2 | 1 1 | 10 | | -0.036585 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.396101 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.352063 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.396101 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.352066 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.397305 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.397302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.010691 Printed all double excitations greater than 0.199714 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= 0.497779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200369 5.452322 2 0.535265 14.565309 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= 0.535265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199296 5.423110 2 0.532957 14.502502 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= 0.532957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199362 5.424920 2 0.533101 14.506408 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= 0.533101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199358 5.424807 2 0.533092 14.506165 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.788725164073782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1271 % Double Excitation Contribution (+/-): 0.0715 % / 99.8014 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.012011 | | 3 2 | 1 1 | 10 | | -0.012011 | | 6 7 | 1 1 | 37 | | -0.019411 | | 6 7 | 5 1 | 41 | | 0.007131 | | 7 6 | 1 1 | 30 | | 0.019411 | | 7 6 | 5 1 | 34 | | -0.007131 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.877366 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.454842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.007130 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2984 % Double Excitation Contribution (+/-): 0.0862 % / 99.6154 % ||T1||/||T2|| : 0.0547 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 | 17 | | 0.032868 | | 3 2 | 1 1 | 10 | | -0.032868 | | 6 7 | 1 1 | 37 | | 0.015474 | | 7 6 | 1 1 | 30 | | -0.015474 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.446628 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.869900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.010925 Printed all double excitations greater than 0.199701 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208275 5.667445 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208054 5.661434 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208059 5.661583 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 -199.113757573885238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1322 % Double Excitation Contribution (+/-): 0.0710 % / 99.7968 % ||T1||/||T2|| : 0.0364 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 | 17 | | 0.012392 | | 3 2 | 1 1 | 10 | | -0.012392 | | 6 7 | 1 1 | 37 | | -0.019819 | | 7 6 | 1 1 | 30 | | 0.019819 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.872117 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.464549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.007272 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 0.857791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4694003944 12.7730344805 2 0.5689593278 15.4821708680 3 0.6424512487 17.4819877647 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.852416545551677 @@ 5 2 -198.752857612180264 @@ 5 3 -198.679365691252315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8105 % Double Excitation Contribution : 10.1895 % ||T1||/||T2|| : 2.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.911370 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.110693 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.173750 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.173750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.189537 Printed all double excitations greater than 0.063842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0816 % Double Excitation Contribution : 99.9184 % ||T1||/||T2|| : 0.0286 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 | 83 | | 0.015762 | | 3 7 | 1 1 | 90 | | -0.015762 | | 6 2 | 1 1 | 43 | | 0.010644 | | 7 3 | 1 1 | 50 | | -0.010644 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692573 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005712 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1442 % Double Excitation Contribution : 92.8558 % ||T1||/||T2|| : 0.2774 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 | | 0.147433 | | 5 1 | 1 3 | 29 | | 0.217916 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.654192 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.654192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.053457 Printed all double excitations greater than 0.192723 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= 0.642451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473306 12.879312 2 0.584936 15.916907 3 0.655956 17.849474 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= 0.655956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473082 12.873222 2 0.584005 15.891574 3 0.655168 17.828021 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= 0.655168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473094 12.873555 2 0.584059 15.893067 3 0.655214 17.829283 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 -198.666602809252936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3091 % Double Excitation Contribution : 9.6909 % ||T1||/||T2|| : 3.0527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.912710 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.112472 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.165378 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.165378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.190062 Printed all double excitations greater than 0.062260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0920 % Double Excitation Contribution : 99.9080 % ||T1||/||T2|| : 0.0304 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 | 83 | | 0.016952 | | 3 7 | 1 1 | 90 | | -0.016952 | | 6 2 | 1 1 | 43 | | 0.011215 | | 7 3 | 1 1 | 50 | | -0.011215 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691671 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.006067 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6041 % Double Excitation Contribution : 93.3959 % ||T1||/||T2|| : 0.2659 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 | | 0.151204 | | 5 1 | 1 3 | 29 | | 0.202978 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.655496 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.655496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.051397 Printed all double excitations greater than 0.193283 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= 0.584059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474242 12.904774 2 0.588862 16.023759 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= 0.588862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474167 12.902728 2 0.588545 16.015135 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= 0.588545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474171 12.902855 2 0.588566 16.015708 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.733250479440585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4516 % Double Excitation Contribution : 9.5484 % ||T1||/||T2|| : 3.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.913077 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.112970 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.162913 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.162913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190212 Printed all double excitations greater than 0.061801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0954 % Double Excitation Contribution : 99.9046 % ||T1||/||T2|| : 0.0309 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 | 83 | | 0.017312 | | 3 7 | 1 1 | 90 | | -0.017312 | | 6 2 | 1 1 | 43 | | 0.011394 | | 7 3 | 1 1 | 50 | | -0.011394 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691392 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006176 Printed all double excitations greater than 0.199905 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475884 12.949466 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475861 12.948843 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.845955702968837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6515 % Double Excitation Contribution : 9.3485 % ||T1||/||T2|| : 3.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.913520 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.113681 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.159363 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.159363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190422 Printed all double excitations greater than 0.061151 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 0.369882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1427891584 3.8854906508 2 0.2351984680 6.4000758789 3 0.2369622864 6.4480718184 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.179027781536917 @@ 5 2 -199.086618471937641 @@ 5 3 -199.084854653562900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4359 % Double Excitation Contribution (+/-): 0.1103 % / 0.4537 % ||T1||/||T2|| : 13.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003575 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009838 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010482 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011471 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006452 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003711 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004982 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003352 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003359 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012331 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003009 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003009 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010539 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004458 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005736 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005736 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007893 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004884 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003398 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003398 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011642 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011703 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004486 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003172 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005306 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003871 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003488 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004395 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004722 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005867 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003226 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003731 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003113 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007490 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007490 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004395 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003847 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004722 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005867 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003226 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003731 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003113 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004920 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011169 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005931 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004429 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005737 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003232 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003367 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005931 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004429 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005737 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003232 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003367 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004727 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003445 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003193 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003593 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003006 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005505 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007257 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003938 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003039 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004253 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005477 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003336 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004094 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005701 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008199 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005505 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007257 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004253 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005477 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003336 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004094 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003938 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003039 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005701 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008199 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008163 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003134 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003229 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003229 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004748 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004183 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009349 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004428 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003331 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003772 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013076 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003895 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004021 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004339 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003229 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008163 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003134 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003229 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004748 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004183 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009349 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004428 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003331 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003772 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013076 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003895 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004021 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004339 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1530 % Double Excitation Contribution (+/-): 0.0687 % / 99.7783 % ||T1||/||T2|| : 0.0392 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 | 83 | | 0.020804 | | 3 7 | 1 1 | 90 | | -0.020804 | | 6 2 | 1 1 | 43 | | -0.014689 | | 7 3 | 1 1 | 50 | | 0.014689 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699387 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.007824 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6785 % Double Excitation Contribution (+/-): 0.0683 % / 99.2532 % ||T1||/||T2|| : 0.0827 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 | 83 | | 0.020285 | | 3 7 | 1 1 | 90 | | 0.020285 | | 5 1 | 1 3 | 29 | | 0.071345 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697496 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.016474 Printed all double excitations greater than 0.199320 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= 0.236962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142968 3.890369 2 0.238143 6.480207 3 0.239894 6.527841 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= 0.239894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142965 3.890284 2 0.238081 6.478523 3 0.239832 6.526166 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.081984763174688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4388 % Double Excitation Contribution (+/-): 0.1102 % / 0.4510 % ||T1||/||T2|| : 13.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003574 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009820 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010462 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011460 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003708 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004980 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008618 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008618 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003351 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003363 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012318 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010513 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004447 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005726 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005726 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007887 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004880 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003393 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003393 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011623 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011696 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004483 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005297 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003866 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003484 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004383 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004713 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005856 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003221 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003726 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003112 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004145 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007483 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004145 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007483 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004383 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003843 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004713 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005856 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003221 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003726 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003112 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011149 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005936 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004424 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005739 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003238 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003371 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005936 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004424 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005739 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003238 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003371 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003448 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003194 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005495 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007256 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003936 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004250 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005481 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004098 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005695 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008188 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005495 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007256 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004250 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005481 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004098 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003936 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005695 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008188 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008149 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003228 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003228 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004741 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004178 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009334 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012691 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003846 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004008 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004338 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003228 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008149 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003228 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004741 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004178 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009334 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012691 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003846 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004008 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004338 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1553 % Double Excitation Contribution (+/-): 0.0684 % / 99.7762 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.021000 | | 3 7 | 1 1 | 90 | | -0.021000 | | 6 2 | 1 1 | 43 | | -0.014791 | | 7 3 | 1 1 | 50 | | 0.014791 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699366 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.007882 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6542 % Double Excitation Contribution (+/-): 0.0681 % / 99.2778 % ||T1||/||T2|| : 0.0811 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 | 83 | | 0.020511 | | 3 7 | 1 1 | 90 | | 0.020511 | | 5 1 | 1 3 | 29 | | 0.069463 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697569 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.016176 Printed all double excitations greater than 0.199345 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= 0.238081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142967 3.890334 2 0.238120 6.479587 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.083696476672372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4388 % Double Excitation Contribution (+/-): 0.1102 % / 0.4510 % ||T1||/||T2|| : 13.3112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987894 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003574 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009820 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010462 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011460 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003708 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004980 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008618 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008618 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003351 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003363 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012318 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010513 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004447 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005726 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005726 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007887 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004880 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003393 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003393 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011623 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011696 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004483 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005297 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003866 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003484 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004383 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004713 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005856 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003221 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003726 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003112 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004145 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007483 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004145 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007483 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004383 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003843 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004713 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005856 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003221 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003726 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003112 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011149 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005936 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004424 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005739 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003238 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003371 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005936 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004424 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005739 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003238 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003371 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003448 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003194 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005495 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007256 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003936 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004250 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005481 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004098 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005695 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008188 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005495 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007256 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004250 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005481 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004098 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003936 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005695 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008188 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008149 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003228 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003228 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004741 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004178 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009334 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012691 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003846 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004008 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004338 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003228 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008149 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003228 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004741 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004178 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009334 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012691 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003846 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004008 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004338 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.002997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1553 % Double Excitation Contribution (+/-): 0.0684 % / 99.7762 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.021000 | | 3 7 | 1 1 | 90 | | -0.021000 | | 6 2 | 1 1 | 43 | | -0.014791 | | 7 3 | 1 1 | 50 | | 0.014791 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699366 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.007882 Printed all double excitations greater than 0.199845 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143088 3.893612 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143087 3.893608 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.178729456524280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.1101 % / 0.4504 % ||T1||/||T2|| : 13.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.987896 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003575 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009811 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010450 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011454 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006445 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003706 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004979 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008612 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008612 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003350 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003365 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012311 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010491 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004438 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005719 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005719 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007881 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004876 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003391 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003391 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011614 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011691 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004482 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005289 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003862 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003480 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004376 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004707 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005849 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003218 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003723 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003111 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007481 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007481 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004376 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003840 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004707 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005849 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003218 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003723 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003111 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011138 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005935 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004421 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005740 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003241 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003373 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005935 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004421 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005740 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003241 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003373 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003451 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003195 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005488 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007254 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003934 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004247 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005484 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004101 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005688 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008183 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005488 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007254 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004247 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005484 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004101 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003934 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005688 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008183 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003302 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003302 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008140 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003227 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003227 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004738 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004177 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009322 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004417 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012665 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003833 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004000 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004334 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003596 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003302 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003302 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003227 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008140 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003227 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004738 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004177 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009322 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004417 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012665 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003833 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004000 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004334 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002995 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.886908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477228781 4.0197439924 2 0.5413586887 14.7311192731 3 0.8833823391 24.0380562335 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.174094061863201 @@ 6 2 -198.780458251278532 @@ 6 3 -198.438434600859438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3718 % Double Excitation Contribution : 27.6282 % ||T1||/||T2|| : 1.6185 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 | 22 | | 0.845928 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.497959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170143 Printed all double excitations greater than 0.105125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9144 % Double Excitation Contribution : 77.0856 % ||T1||/||T2|| : 0.5452 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 | 22 | | 0.464047 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.095738 Printed all double excitations greater than 0.175597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8749 % Double Excitation Contribution : 9.1251 % ||T1||/||T2|| : 3.1558 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 | 53 | | 0.940719 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.184564 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065936 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.072761 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.067570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060416 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= 0.883382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147749 4.020466 2 0.541474 14.734264 3 0.883383 24.038064 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.438434314629433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3841 % Double Excitation Contribution : 27.6159 % ||T1||/||T2|| : 1.6190 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 | 22 | | 0.846000 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.497834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170158 Printed all double excitations greater than 0.105102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9083 % Double Excitation Contribution : 77.0917 % ||T1||/||T2|| : 0.5451 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 | 22 | | 0.463976 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.095725 Printed all double excitations greater than 0.175604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8780 % Double Excitation Contribution : 9.1220 % ||T1||/||T2|| : 3.1564 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 | 53 | | 0.940739 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.184522 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065908 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.072757 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.067564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190660 Printed all double excitations greater than 0.060405 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= 0.541474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150127 4.085176 2 0.551686 15.012149 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= 0.551686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150060 4.083329 2 0.551410 15.004639 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= 0.551410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150061 4.083377 2 0.551418 15.004847 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.770398948568669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4228 % Double Excitation Contribution : 26.5772 % ||T1||/||T2|| : 1.6621 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 | 22 | | 0.852098 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.487484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.171374 Printed all double excitations greater than 0.103106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3994 % Double Excitation Contribution : 77.6006 % ||T1||/||T2|| : 0.5373 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 | 22 | | 0.457938 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.843989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.094656 Printed all double excitations greater than 0.176182 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152459 4.148612 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152446 4.148259 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.169371219501357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4077 % Double Excitation Contribution : 25.5923 % ||T1||/||T2|| : 1.7051 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 | 22 | | 0.857837 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.477471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.172520 Printed all double excitations greater than 0.101178 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.859846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1388232020 3.7775714860 2 0.4537671859 12.3476332362 3 0.8564619734 23.3055158189 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.182993737990984 @@ 6 2 -198.868049754102231 @@ 6 3 -198.465354966577820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7707 % Double Excitation Contribution (+/-): 0.1258 % / 6.1035 % ||T1||/||T2|| : 3.8798 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 | 22 | | 0.961370 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.231427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.193671 Printed all double excitations greater than 0.049917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9671 % Double Excitation Contribution (+/-): 1.6165 % / 55.4164 % ||T1||/||T2|| : 0.8680 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 | 54 | | -0.145525 | | 5 2 | 1 1 | 22 | | 0.625379 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.131099 Printed all double excitations greater than 0.151040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1670 % Double Excitation Contribution (+/-): 0.5995 % / 2.2335 % ||T1||/||T2|| : 5.8565 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 | 53 | | 0.952707 | | 5 2 | 2 1 | 23 | | 0.232181 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086479 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038739 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.056950 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033663 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= 0.856462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138839 3.778005 2 0.453890 12.350966 3 0.856464 23.305564 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 -198.465353204227455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7746 % Double Excitation Contribution (+/-): 0.1258 % / 6.0996 % ||T1||/||T2|| : 3.8811 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 | 22 | | 0.961390 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.231343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.193675 Printed all double excitations greater than 0.049901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9583 % Double Excitation Contribution (+/-): 1.6168 % / 55.4249 % ||T1||/||T2|| : 0.8678 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 | 54 | | -0.145564 | | 5 2 | 1 1 | 22 | | 0.625296 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.131085 Printed all double excitations greater than 0.151052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.5991 % / 2.2329 % ||T1||/||T2|| : 5.8575 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 | 53 | | 0.952717 | | 5 2 | 2 1 | 23 | | 0.232160 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086464 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038733 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.056926 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 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= 0.453890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140838 3.832407 2 0.466814 12.702661 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= 0.466814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140779 3.830780 2 0.466444 12.692576 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= 0.466444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140780 3.830807 2 0.466454 12.692857 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.855363024187596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1560 % Double Excitation Contribution (+/-): 0.1263 % / 5.7177 % ||T1||/||T2|| : 4.0139 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 | 22 | | 0.963396 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.223175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.194068 Printed all double excitations greater than 0.048349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1191 % Double Excitation Contribution (+/-): 1.6379 % / 56.2430 % ||T1||/||T2|| : 0.8530 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 | 54 | | -0.150311 | | 5 2 | 1 1 | 22 | | 0.616903 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.720817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.129798 Printed all double excitations greater than 0.152159 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142184 3.869033 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142185 3.869038 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 -199.179632400996752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3972 % Double Excitation Contribution (+/-): 0.1267 % / 5.4761 % ||T1||/||T2|| : 4.1046 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 | 22 | | 0.964660 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.217853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047341 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.886908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1477228781 4.0197439924 2 0.5413586887 14.7311192731 3 0.8833823391 24.0380562335 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.174094061863201 @@ 7 2 -198.780458251278532 @@ 7 3 -198.438434600859438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3718 % Double Excitation Contribution : 27.6282 % ||T1||/||T2|| : 1.6185 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 | 25 | | 0.845928 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.497959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170143 Printed all double excitations greater than 0.105125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9144 % Double Excitation Contribution : 77.0856 % ||T1||/||T2|| : 0.5452 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 | 25 | | 0.464047 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.095738 Printed all double excitations greater than 0.175597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8749 % Double Excitation Contribution : 9.1251 % ||T1||/||T2|| : 3.1558 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 | 56 | | 0.940719 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.184564 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065936 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.072761 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.067570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060416 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= 0.883382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147749 4.020466 2 0.541474 14.734264 3 0.883383 24.038064 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.438434314629433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3841 % Double Excitation Contribution : 27.6159 % ||T1||/||T2|| : 1.6190 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 | 25 | | 0.846000 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.497834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.170158 Printed all double excitations greater than 0.105102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9083 % Double Excitation Contribution : 77.0917 % ||T1||/||T2|| : 0.5451 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 | 25 | | 0.463976 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.095725 Printed all double excitations greater than 0.175604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8780 % Double Excitation Contribution : 9.1220 % ||T1||/||T2|| : 3.1564 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 | 56 | | 0.940739 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.184522 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065908 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.072757 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.067564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190660 Printed all double excitations greater than 0.060405 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= 0.541474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150127 4.085176 2 0.551686 15.012149 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= 0.551686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150060 4.083329 2 0.551410 15.004639 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= 0.551410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150061 4.083377 2 0.551418 15.004847 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.770398948568669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4228 % Double Excitation Contribution : 26.5772 % ||T1||/||T2|| : 1.6621 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 | 25 | | 0.852098 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.487484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.171374 Printed all double excitations greater than 0.103106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3994 % Double Excitation Contribution : 77.6006 % ||T1||/||T2|| : 0.5373 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 | 25 | | 0.457938 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.843989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.094656 Printed all double excitations greater than 0.176182 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152459 4.148612 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152446 4.148259 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.169371219501357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4077 % Double Excitation Contribution : 25.5923 % ||T1||/||T2|| : 1.7051 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 | 25 | | 0.857837 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.477471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.172520 Printed all double excitations greater than 0.101178 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.859846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1388232020 3.7775714860 2 0.4537671859 12.3476332362 3 0.8564619734 23.3055158189 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.182993737990984 @@ 7 2 -198.868049754102231 @@ 7 3 -198.465354966577820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7707 % Double Excitation Contribution (+/-): 0.1258 % / 6.1035 % ||T1||/||T2|| : 3.8798 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 | 25 | | 0.961370 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.231427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.193671 Printed all double excitations greater than 0.049917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9671 % Double Excitation Contribution (+/-): 1.6165 % / 55.4164 % ||T1||/||T2|| : 0.8680 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 | 57 | | -0.145525 | | 5 3 | 1 1 | 25 | | 0.625379 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.131099 Printed all double excitations greater than 0.151040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1670 % Double Excitation Contribution (+/-): 0.5995 % / 2.2335 % ||T1||/||T2|| : 5.8565 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 | 56 | | 0.952707 | | 5 3 | 2 1 | 26 | | 0.232181 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086479 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038739 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.056950 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033663 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= 0.856462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138839 3.778005 2 0.453890 12.350966 3 0.856464 23.305564 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 -198.465353204227455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7746 % Double Excitation Contribution (+/-): 0.1258 % / 6.0996 % ||T1||/||T2|| : 3.8811 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 | 25 | | 0.961390 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.231343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.193675 Printed all double excitations greater than 0.049901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.9583 % Double Excitation Contribution (+/-): 1.6168 % / 55.4249 % ||T1||/||T2|| : 0.8678 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 | 57 | | -0.145564 | | 5 3 | 1 1 | 25 | | 0.625296 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.131085 Printed all double excitations greater than 0.151052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.5991 % / 2.2329 % ||T1||/||T2|| : 5.8575 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 | 56 | | 0.952717 | | 5 3 | 2 1 | 26 | | 0.232160 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086464 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038733 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.056926 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 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= 0.453890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140838 3.832407 2 0.466814 12.702661 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= 0.466814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140779 3.830780 2 0.466444 12.692576 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= 0.466444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140780 3.830807 2 0.466454 12.692857 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.855363024187568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1560 % Double Excitation Contribution (+/-): 0.1263 % / 5.7177 % ||T1||/||T2|| : 4.0139 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 | 25 | | 0.963396 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.223175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.194068 Printed all double excitations greater than 0.048349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1191 % Double Excitation Contribution (+/-): 1.6379 % / 56.2430 % ||T1||/||T2|| : 0.8530 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 | 57 | | -0.150311 | | 5 3 | 1 1 | 25 | | 0.616903 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.720817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.129798 Printed all double excitations greater than 0.152159 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142184 3.869033 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142185 3.869038 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 -199.179632400996780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3972 % Double Excitation Contribution (+/-): 0.1267 % / 5.4761 % ||T1||/||T2|| : 4.1046 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 | 25 | | 0.964660 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.217853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047341 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 0.996208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2167703034 5.8986200105 2 0.5572126348 15.1625270913 3 0.9932640763 27.0280904018 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.105046636582159 @@ 8 2 -198.764604305191455 @@ 8 3 -198.328552863669870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0348 % Double Excitation Contribution : 99.9652 % ||T1||/||T2|| : 0.0186 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 | 37 | | 0.009766 | | 3 6 | 1 1 | 30 | | -0.009766 | | 6 3 | 1 1 | 17 | | -0.007099 | | 7 2 | 1 1 | 10 | | 0.007099 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700132 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003729 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0741 % Double Excitation Contribution : 99.9259 % ||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 7 | 1 1 | 37 | | -0.014871 | | 3 6 | 1 1 | 30 | | -0.014871 | | 6 3 | 1 1 | 17 | | -0.010214 | | 7 2 | 1 1 | 10 | | -0.010214 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693268 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.005446 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1799 % Double Excitation Contribution : 7.8201 % ||T1||/||T2|| : 3.4333 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 | 37 | | -0.670734 | | 3 6 | 1 1 | 30 | | 0.670737 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.134280 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.134279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055929 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= 0.993264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216858 5.900993 2 0.557477 15.169710 3 0.993265 27.028107 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.328552265429835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0348 % Double Excitation Contribution : 99.9652 % ||T1||/||T2|| : 0.0187 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 | 37 | | 0.009770 | | 3 6 | 1 1 | 30 | | -0.009770 | | 6 3 | 1 1 | 17 | | -0.007100 | | 7 2 | 1 1 | 10 | | 0.007100 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700132 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003730 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0742 % Double Excitation Contribution : 99.9258 % ||T1||/||T2|| : 0.0273 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 | 37 | | -0.014879 | | 3 6 | 1 1 | 30 | | -0.014879 | | 6 3 | 1 1 | 17 | | -0.010219 | | 7 2 | 1 1 | 10 | | -0.010219 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693256 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.005449 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1820 % Double Excitation Contribution : 7.8180 % ||T1||/||T2|| : 3.4338 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 | 37 | | -0.670744 | | 3 6 | 1 1 | 30 | | 0.670747 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.134258 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.134258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192023 Printed all double excitations greater than 0.055921 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= 0.557477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228595 6.220380 2 0.590600 16.071033 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= 0.590600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227776 6.198107 2 0.588431 16.012014 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= 0.588431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227830 6.199575 2 0.588574 16.015920 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= 0.588574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227827 6.199478 2 0.588565 16.015660 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.733252238069952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0371 % Double Excitation Contribution : 99.9629 % ||T1||/||T2|| : 0.0193 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 | 37 | | 0.010205 | | 3 6 | 1 1 | 30 | | -0.010205 | | 6 3 | 1 1 | 17 | | -0.007294 | | 7 2 | 1 1 | 10 | | 0.007294 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700050 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003852 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0954 % Double Excitation Contribution : 99.9046 % ||T1||/||T2|| : 0.0309 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 | 37 | | -0.017322 | | 3 6 | 1 1 | 30 | | -0.017322 | | 6 3 | 1 1 | 17 | | -0.011390 | | 7 2 | 1 1 | 10 | | -0.011390 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691396 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.006178 Printed all double excitations greater than 0.199905 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236193 6.427128 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236011 6.422189 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236015 6.422297 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 -199.085801868171359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0388 % Double Excitation Contribution : 99.9612 % ||T1||/||T2|| : 0.0197 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 | 37 | | 0.010499 | | 3 6 | 1 1 | 30 | | -0.010499 | | 6 3 | 1 1 | 17 | | -0.007444 | | 7 2 | 1 1 | 10 | | 0.007444 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700000 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003938 Printed all double excitations greater than 0.199961 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.969910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2197960801 5.9809555838 2 0.4671628650 12.7121482069 3 0.9667197945 26.3057837528 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.102020859846306 @@ 8 2 -198.854654075004248 @@ 8 3 -198.355097145409275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1403 % Double Excitation Contribution (+/-): 0.0701 % / 99.7896 % ||T1||/||T2|| : 0.0375 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 | 37 | | -0.019643 | | 3 6 | 1 1 | 30 | | -0.019643 | | 6 3 | 1 1 | 17 | | 0.014147 | | 7 2 | 1 1 | 10 | | 0.014147 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699520 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.007493 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2117 % Double Excitation Contribution (+/-): 0.0896 % / 99.6987 % ||T1||/||T2|| : 0.0461 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 | 37 | | 0.024193 | | 3 6 | 1 1 | 30 | | -0.024193 | | 6 3 | 1 1 | 17 | | 0.017601 | | 7 2 | 1 1 | 10 | | -0.017601 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692939 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.009203 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2510 % Double Excitation Contribution (+/-): 0.5355 % / 4.2135 % ||T1||/||T2|| : 4.4785 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 | 37 | | 0.672969 | | 3 6 | 1 1 | 30 | | 0.672969 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064246 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.064246 | | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.051170 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.095398 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.051170 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.095397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 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= 0.966720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219889 5.983474 2 0.467457 12.720165 3 0.966709 26.305495 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.355107768517001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1404 % Double Excitation Contribution (+/-): 0.0701 % / 99.7895 % ||T1||/||T2|| : 0.0375 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 | 37 | | -0.019651 | | 3 6 | 1 1 | 30 | | -0.019651 | | 6 3 | 1 1 | 17 | | 0.014145 | | 7 2 | 1 1 | 10 | | 0.014145 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699520 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.007494 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2120 % Double Excitation Contribution (+/-): 0.0896 % / 99.6984 % ||T1||/||T2|| : 0.0461 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 | 37 | | 0.024216 | | 3 6 | 1 1 | 30 | | -0.024216 | | 6 3 | 1 1 | 17 | | 0.017612 | | 7 2 | 1 1 | 10 | | -0.017612 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692925 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.009209 Printed all double excitations greater than 0.199788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2510 % Double Excitation Contribution (+/-): 0.5355 % / 4.2135 % ||T1||/||T2|| : 4.4785 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 | 37 | | 0.672969 | | 3 6 | 1 1 | 30 | | 0.672969 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064246 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.064246 | | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.051170 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.095398 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.051170 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.095397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 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= 0.467457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232941 6.338637 2 0.505724 13.761456 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= 0.505724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232031 6.313893 2 0.503248 13.694062 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= 0.503248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232090 6.315500 2 0.503409 13.698469 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= 0.503409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232087 6.315395 2 0.503399 13.698180 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.818418073885198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1506 % Double Excitation Contribution (+/-): 0.0689 % / 99.7805 % ||T1||/||T2|| : 0.0388 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 | 37 | | -0.020594 | | 3 6 | 1 1 | 30 | | -0.020594 | | 6 3 | 1 1 | 17 | | 0.014579 | | 7 2 | 1 1 | 10 | | 0.014579 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699409 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.007761 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2785 % Double Excitation Contribution (+/-): 0.0897 % / 99.6318 % ||T1||/||T2|| : 0.0528 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 | 37 | | 0.028701 | | 3 6 | 1 1 | 30 | | -0.028701 | | 6 3 | 1 1 | 17 | | 0.019910 | | 7 2 | 1 1 | 10 | | -0.019910 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690671 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010554 Printed all double excitations greater than 0.199721 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238250 6.483116 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238117 6.479500 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238120 6.479579 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 -199.083696803575293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1554 % Double Excitation Contribution (+/-): 0.0684 % / 99.7761 % ||T1||/||T2|| : 0.0395 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 | 37 | | -0.021012 | | 3 6 | 1 1 | 30 | | -0.021012 | | 6 3 | 1 1 | 17 | | 0.014797 | | 7 2 | 1 1 | 10 | | 0.014797 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699364 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.007885 Printed all double excitations greater than 0.199844 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7163055218 Total MP2 energy: -199.2942987596 Total CC2 energy: -199.3058910443 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9224195 | 25.10031 | 202447.680 | 86.51 | | ^1Ag | 2 | 1.0482304 | 28.52380 | 230059.973 | 92.09 | | ^1Ag | 3 | 1.0536910 | 28.67239 | 231258.437 | 94.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8474333 | 23.05983 | 185990.104 | 98.49 | | ^3Ag | 2 | 0.9819763 | 26.72093 | 215518.884 | 98.53 | | ^3Ag | 3 | 1.0238126 | 27.85936 | 224700.898 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1118600 | 3.04386 | 24550.424 | 94.03 | | ^1B3u | 2 | 0.9290272 | 25.28012 | 203897.894 | 88.46 | | ^1B3u | 3 | 0.9483023 | 25.80462 | 208128.306 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0717008 | 1.95108 | 15736.513 | 98.46 | | ^3B3u | 2 | 0.9066152 | 24.67025 | 198979.026 | 98.33 | | ^3B3u | 3 | 0.9252855 | 25.17830 | 203076.683 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1118600 | 3.04386 | 24550.424 | 94.03 | | ^1B2u | 2 | 0.9290272 | 25.28012 | 203897.894 | 88.46 | | ^1B2u | 3 | 0.9483023 | 25.80462 | 208128.306 | 95.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0717008 | 1.95108 | 15736.513 | 98.46 | | ^3B2u | 2 | 0.9066152 | 24.67025 | 198979.026 | 98.33 | | ^3B2u | 3 | 0.9252855 | 25.17830 | 203076.683 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0467785 | 28.48429 | 229741.331 | 92.19 | | ^1B1g | 2 | 1.0482288 | 28.52376 | 230059.625 | 91.54 | | ^1B1g | 3 | 1.1209251 | 30.50192 | 246014.611 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0238123 | 27.85935 | 224700.817 | 97.56 | | ^3B1g | 2 | 1.0466903 | 28.48189 | 229721.971 | 96.53 | | ^3B1g | 3 | 1.1042687 | 30.04868 | 242358.954 | 96.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4981644 | 13.55574 | 109334.444 | 96.77 | | ^1B1u | 2 | 0.9743305 | 26.51288 | 213840.824 | 93.31 | | ^1B1u | 3 | 1.0189266 | 27.72640 | 223628.541 | 90.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1496130 | 4.07118 | 32836.247 | 99.54 | | ^3B1u | 2 | 0.9164683 | 24.93837 | 201141.551 | 98.14 | | ^3B1u | 3 | 0.9523817 | 25.91562 | 209023.612 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1907289 | 5.19000 | 41860.146 | 92.56 | | ^1B2g | 2 | 0.8600064 | 23.40196 | 188749.582 | 92.73 | | ^1B2g | 3 | 1.0113923 | 27.52138 | 221974.953 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1607955 | 4.37547 | 35290.543 | 98.25 | | ^3B2g | 2 | 0.8400281 | 22.85833 | 184364.854 | 97.36 | | ^3B2g | 3 | 0.9969911 | 27.12951 | 218814.256 | 96.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1907289 | 5.19000 | 41860.146 | 92.56 | | ^1B3g | 2 | 0.8600064 | 23.40196 | 188749.582 | 92.73 | | ^1B3g | 3 | 1.0113923 | 27.52138 | 221974.953 | 91.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1607955 | 4.37547 | 35290.543 | 98.25 | | ^3B3g | 2 | 0.8400281 | 22.85833 | 184364.854 | 97.36 | | ^3B3g | 3 | 0.9969911 | 27.12951 | 218814.256 | 96.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9731606 | 26.48105 | 213584.073 | 93.54 | | ^1Au | 2 | 0.9743313 | 26.51290 | 213840.999 | 93.31 | | ^1Au | 3 | 1.1942847 | 32.49814 | 262115.187 | 92.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9523778 | 25.91552 | 209022.768 | 97.58 | | ^3Au | 2 | 0.9735948 | 26.49286 | 213679.358 | 97.19 | | ^3Au | 3 | 1.1770198 | 32.02834 | 258325.995 | 96.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3834715366 2 ^1Ag -198.2576606707 3 ^1Ag -198.2522000657 1 ^3Ag -198.4584577700 2 ^3Ag -198.3239147471 3 ^3Ag -198.2820784131 1 ^1B3u -199.1940310793 2 ^1B3u -198.3768638714 3 ^1B3u -198.3575886990 1 ^3B3u -199.2341902136 2 ^3B3u -198.3992758835 3 ^3B3u -198.3806055849 1 ^1B2u -199.1940310793 2 ^1B2u -198.3768638714 3 ^1B2u -198.3575886990 1 ^3B2u -199.2341902136 2 ^3B2u -198.3992758835 3 ^3B2u -198.3806055849 1 ^1B1g -198.2591125072 2 ^1B1g -198.2576622530 3 ^1B1g -198.1849659876 1 ^3B1g -198.2820787789 2 ^3B1g -198.2592007190 3 ^3B1g -198.2016223878 1 ^1B1u -198.8077266576 2 ^1B1u -198.3315605504 3 ^1B1u -198.2869644292 1 ^3B1u -199.1562780918 2 ^3B1u -198.3894226970 3 ^3B1u -198.3535093831 1 ^1B2g -199.1151621848 2 ^1B2g -198.4458846630 3 ^1B2g -198.2944987310 1 ^3B2g -199.1450954982 2 ^3B2g -198.4658629529 3 ^3B2g -198.3088999283 1 ^1B3g -199.1151621848 2 ^1B3g -198.4458846630 3 ^1B3g -198.2944987310 1 ^3B3g -199.1450954982 2 ^3B3g -198.4658629529 3 ^3B3g -198.3088999283 1 ^1Au -198.3327303951 2 ^1Au -198.3315597519 3 ^1Au -198.1116063647 1 ^3Au -198.3535132309 2 ^3Au -198.3322962421 3 ^3Au -198.1288711958 Total SCF energy: -198.7163055218 Total RSTAR energy: -199.3058910443 Total CCSD energy: -199.2975034565 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3517940 | 9.57280 | 77209.851 | 0.11 | | ^1Ag | 2 | 0.3557072 | 9.67929 | 78068.704 | 0.18 | | ^1Ag | 3 | 0.7345151 | 19.98717 | 161207.433 | 26.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8352478 | 22.72825 | 183315.700 | 97.68 | | ^3Ag | 2 | 0.9803210 | 26.67589 | 215155.596 | 98.63 | | ^3Ag | 3 | 1.0299613 | 28.02667 | 226050.375 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1040076 | 2.83019 | 22827.024 | 89.88 | | ^1B3u | 2 | 0.7414081 | 20.17474 | 162720.279 | 9.19 | | ^1B3u | 3 | 0.9534426 | 25.94449 | 209256.470 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0676174 | 1.83996 | 14840.305 | 97.89 | | ^3B3u | 2 | 0.6767258 | 18.41465 | 148524.151 | 19.74 | | ^3B3u | 3 | 0.9078090 | 24.70274 | 199241.048 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1040076 | 2.83019 | 22827.024 | 89.88 | | ^1B2u | 2 | 0.7414081 | 20.17474 | 162720.279 | 9.19 | | ^1B2u | 3 | 0.9534426 | 25.94449 | 209256.470 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0676174 | 1.83996 | 14840.305 | 97.89 | | ^3B2u | 2 | 0.6767258 | 18.41465 | 148524.151 | 19.74 | | ^3B2u | 3 | 0.9078090 | 24.70274 | 199241.048 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3517929 | 9.57277 | 77209.620 | 0.05 | | ^1B1g | 2 | 0.8464528 | 23.03315 | 185774.908 | 0.54 | | ^1B1g | 3 | 1.0664179 | 29.01871 | 234051.663 | 94.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3455061 | 9.40170 | 75829.827 | 0.21 | | ^3B1g | 2 | 0.7649598 | 20.81562 | 167889.270 | 1.34 | | ^3B1g | 3 | 1.0321289 | 28.08566 | 226526.109 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4960895 | 13.49928 | 108879.066 | 94.02 | | ^1B1u | 2 | 0.8278342 | 22.52651 | 181688.596 | 0.70 | | ^1B1u | 3 | 0.8577915 | 23.34169 | 188263.469 | 10.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1327203 | 3.61150 | 29128.743 | 99.50 | | ^3B1u | 2 | 0.3684383 | 10.02572 | 80862.865 | 0.25 | | ^3B1u | 3 | 0.3698823 | 10.06501 | 81179.789 | 0.37 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1689876 | 4.59839 | 37088.499 | 83.97 | | ^1B2g | 2 | 0.6760726 | 18.39687 | 148380.785 | 15.49 | | ^1B2g | 3 | 0.8869083 | 24.13400 | 194653.875 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1505716 | 4.09726 | 33046.645 | 96.84 | | ^3B2g | 2 | 0.5985961 | 16.28863 | 131376.659 | 30.98 | | ^3B2g | 3 | 0.8598460 | 23.39760 | 188714.392 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1689876 | 4.59839 | 37088.499 | 83.97 | | ^1B3g | 2 | 0.6760726 | 18.39687 | 148380.785 | 15.49 | | ^1B3g | 3 | 0.8869083 | 24.13400 | 194653.875 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1505716 | 4.09726 | 33046.645 | 96.84 | | ^3B3g | 2 | 0.5985961 | 16.28863 | 131376.659 | 30.98 | | ^3B3g | 3 | 0.8598460 | 23.39760 | 188714.392 | 98.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3664404 | 9.97135 | 80424.374 | 0.06 | | ^1Au | 2 | 0.8278342 | 22.52651 | 181688.596 | 0.70 | | ^1Au | 3 | 0.9962083 | 27.10821 | 218642.447 | 94.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3684384 | 10.02572 | 80862.891 | 0.25 | | ^3Au | 2 | 0.7420946 | 20.19342 | 162870.946 | 1.46 | | ^3Au | 3 | 0.9699096 | 26.39258 | 212870.560 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9457094883 2 ^1Ag -198.9417962632 3 ^1Ag -198.5629883388 1 ^3Ag -198.4622556624 2 ^3Ag -198.3171824204 3 ^3Ag -198.2675421554 1 ^1B3u -199.1934958808 2 ^1B3u -198.5560953077 3 ^1B3u -198.3440608185 1 ^3B3u -199.2298860506 2 ^3B3u -198.6207776250 3 ^3B3u -198.3896944366 1 ^1B2u -199.1934958808 2 ^1B2u -198.5560953077 3 ^1B2u -198.3440608185 1 ^3B2u -199.2298860506 2 ^3B2u -198.6207776250 3 ^3B2u -198.3896944366 1 ^1B1g -198.9457105403 2 ^1B1g -198.4510506864 3 ^1B1g -198.2310856016 1 ^3B1g -198.9519973393 2 ^3B1g -198.5325436498 3 ^3B1g -198.2653745506 1 ^1B1u -198.8014139249 2 ^1B1u -198.4696692923 3 ^1B1u -198.4397119675 1 ^3B1u -199.1647831368 2 ^3B1u -198.9290651299 3 ^3B1u -198.9276211175 1 ^1B2g -199.1285158201 2 ^1B2g -198.6214308510 3 ^1B2g -198.4105951338 1 ^3B2g -199.1469318608 2 ^3B2g -198.6989073464 3 ^3B2g -198.4376574102 1 ^1B3g -199.1285158201 2 ^1B3g -198.6214308510 3 ^1B3g -198.4105951338 1 ^3B3g -199.1469318608 2 ^3B3g -198.6989073464 3 ^3B3g -198.4376574102 1 ^1Au -198.9310630411 2 ^1Au -198.4696692923 3 ^1Au -198.3012951571 1 ^3Au -198.9290650131 2 ^3Au -198.5554088189 3 ^3Au -198.3275938095 Total SCF energy: -198.7163055218 Total RSTAR energy: -199.2975034565 Total CC3 energy: -199.3218169400 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2175344 | 5.91941 | 47743.271 | 0.07 | | ^1Ag | 2 | 0.2239357 | 6.09360 | 49148.213 | 0.12 | | ^1Ag | 3 | 0.6059560 | 16.48890 | 132991.975 | 11.87 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8318935 | 22.63697 | 182579.507 | 96.79 | | ^3Ag | 2 | 0.9769525 | 26.58423 | 214416.298 | 97.60 | | ^3Ag | 3 | 1.0134030 | 27.57610 | 222416.250 | 27.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0988977 | 2.69114 | 21705.525 | 85.42 | | ^1B3u | 2 | 0.6066470 | 16.50770 | 133143.616 | 11.62 | | ^1B3u | 3 | 0.9493798 | 25.83394 | 208364.784 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0673749 | 1.83336 | 14787.086 | 97.02 | | ^3B3u | 2 | 0.5384267 | 14.65134 | 118170.994 | 23.07 | | ^3B3u | 3 | 0.9011232 | 24.52081 | 197773.686 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0988977 | 2.69114 | 21705.525 | 85.42 | | ^1B2u | 2 | 0.6066470 | 16.50770 | 133143.616 | 11.62 | | ^1B2u | 3 | 0.9493798 | 25.83394 | 208364.784 | 91.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0673749 | 1.83336 | 14787.086 | 97.02 | | ^3B2u | 2 | 0.5384267 | 14.65134 | 118170.994 | 23.07 | | ^3B2u | 3 | 0.9011232 | 24.52081 | 197773.686 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2175347 | 5.91942 | 47743.354 | 0.03 | | ^1B1g | 2 | 0.6110496 | 16.62751 | 134109.882 | 0.10 | | ^1B1g | 3 | 1.0227486 | 27.83041 | 224467.379 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2080594 | 5.66158 | 45663.752 | 0.13 | | ^3B1g | 2 | 0.5330918 | 14.50617 | 117000.120 | 0.30 | | ^3B1g | 3 | 1.0114135 | 27.52196 | 221979.594 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4758612 | 12.94884 | 104439.469 | 90.65 | | ^1B1u | 2 | 0.5885665 | 16.01571 | 129175.406 | 0.10 | | ^1B1u | 3 | 0.6552141 | 17.82928 | 143802.878 | 6.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1430875 | 3.89361 | 31404.072 | 99.44 | | ^3B1u | 2 | 0.2381205 | 6.47959 | 52261.400 | 0.16 | | ^3B1u | 3 | 0.2398322 | 6.52617 | 52637.078 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1524457 | 4.14826 | 33457.968 | 74.41 | | ^1B2g | 2 | 0.5514180 | 15.00485 | 121022.259 | 22.40 | | ^1B2g | 3 | 0.8833826 | 24.03806 | 193880.074 | 90.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1421845 | 3.86904 | 31205.899 | 94.40 | | ^3B2g | 2 | 0.4664539 | 12.69286 | 102374.800 | 42.12 | | ^3B2g | 3 | 0.8564637 | 23.30556 | 187972.061 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1524457 | 4.14826 | 33457.968 | 74.41 | | ^1B3g | 2 | 0.5514180 | 15.00485 | 121022.259 | 22.40 | | ^1B3g | 3 | 0.8833826 | 24.03806 | 193880.074 | 90.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1421845 | 3.86904 | 31205.899 | 94.40 | | ^3B3g | 2 | 0.4664539 | 12.69286 | 102374.800 | 42.12 | | ^3B3g | 3 | 0.8564637 | 23.30556 | 187972.061 | 97.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2360151 | 6.42230 | 51799.320 | 0.04 | | ^1Au | 2 | 0.5885647 | 16.01566 | 129175.020 | 0.10 | | ^1Au | 3 | 0.9932647 | 27.02811 | 217996.396 | 92.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2381201 | 6.47958 | 52261.329 | 0.16 | | ^3Au | 2 | 0.5033989 | 13.69818 | 110483.280 | 0.28 | | ^3Au | 3 | 0.9667092 | 26.30549 | 212168.137 | 95.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1042825882 2 ^1Ag -199.0978812016 3 ^1Ag -198.7158609113 1 ^3Ag -198.4899234872 2 ^3Ag -198.3448643954 3 ^3Ag -198.3084139279 1 ^1B3u -199.2229192892 2 ^1B3u -198.7151699810 3 ^1B3u -198.3724371224 1 ^3B3u -199.2544420181 2 ^3B3u -198.7833902683 3 ^3B3u -198.4206937119 1 ^1B2u -199.2229192892 2 ^1B2u -198.7151699810 3 ^1B2u -198.3724371224 1 ^3B2u -199.2544420181 2 ^3B2u -198.7833902683 3 ^3B2u -198.4206937119 1 ^1B1g -199.1042822113 2 ^1B1g -198.7107673521 3 ^1B1g -198.2990683000 1 ^3B1g -199.1137575739 2 ^3B1g -198.7887251641 3 ^3B1g -198.3104034809 1 ^1B1u -198.8459557030 2 ^1B1u -198.7332504794 3 ^1B1u -198.6666028093 1 ^3B1u -199.1787294565 2 ^3B1u -199.0836964767 3 ^3B1u -199.0819847632 1 ^1B2g -199.1693712195 2 ^1B2g -198.7703989486 3 ^1B2g -198.4384343146 1 ^3B2g -199.1796324010 2 ^3B2g -198.8553630242 3 ^3B2g -198.4653532042 1 ^1B3g -199.1693712195 2 ^1B3g -198.7703989486 3 ^1B3g -198.4384343146 1 ^3B3g -199.1796324010 2 ^3B3g -198.8553630242 3 ^3B3g -198.4653532042 1 ^1Au -199.0858018682 2 ^1Au -198.7332522381 3 ^1Au -198.3285522654 1 ^3Au -199.0836968036 2 ^3Au -198.8184180739 3 ^3Au -198.3551077685 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28649.073 5783.003 Date and time (Linux) : Wed Oct 9 11:50:23 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 57 minutes 30 seconds Total wall time used in DALTON: 1 hour 36 minutes 23 seconds Date and time (Linux) : Wed Oct 9 11:50:23 2019 Host name : nazare087.cluster