************************************************************************ *************** 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 11:13:43 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.55000000 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 0.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 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: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.218657 0.000000 1.000000 0.000000 IC 3.218657 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 157015.48 MHz ( 5.237473 cm-1) @ Nuclear repulsion energy : 73.636363636364 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 0.34 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.697100 -2.324710 -0.502269 Huckel EHT eigenvalues for symmetry : 2 -1.035475 Huckel EHT eigenvalues for symmetry : 3 -1.035475 Huckel EHT eigenvalues for symmetry : 5 -26.497319 -1.208242 -0.140761 Huckel EHT eigenvalues for symmetry : 6 -0.424525 Huckel EHT eigenvalues for symmetry : 7 -0.424525 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:13:43 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -191.980090677 8.75D+00 -1.92D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.910739 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -193.902194315 2.49D+00 -1.92D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.895837 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -194.097400519 1.02D+00 -1.95D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.923311 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -194.125428178 1.20D-01 -2.80D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915002 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -194.126638149 2.89D-02 -1.21D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915504 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -194.126684810 2.96D-03 -4.67D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915326 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -194.126685283 5.74D-04 -4.73D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915345 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -194.126685292 2.53D-05 -8.83D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915340 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -194.126685292 2.07D-06 -2.11D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915340 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -194.126685292 2.48D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -194.126685291993 2.48D-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 -26.67806866 -3.19850764 -1.27699603 0.67940493 0.75088385 1.70638923 2.40797214 3.28311816 5.60514942 6.71141432 7.10142356 8.61694290 9.86702282 14.30785953 17.39155284 22.56622782 2 B3u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087 7.61845382 8.40799118 10.46715453 3 B2u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087 7.61845382 8.40799118 10.46715453 4 B1g 1.70638923 6.71141432 8.61694290 5 B1u -26.58765470 -1.22990174 0.55435554 1.51809968 2.44459921 2.76799561 3.84766660 5.36857643 8.35696167 8.70938116 9.76621674 10.74079141 10.97816344 19.47959052 22.41629446 96.95419419 6 B2g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086 8.21405948 10.07014740 15.23928039 7 B3g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086 8.21405948 10.07014740 15.23928039 8 Au 2.76799561 8.35696167 10.97816344 E(LUMO) : 0.55435554 au (symmetry 5) - E(HOMO) : -0.14534177 au (symmetry 6) ------------------------------------------ gap : 0.69969731 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.156 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -194.126685291993 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.763048928357 @ Final gradient norm: 0.000000248006 Date and time (Linux) : Wed Oct 9 11:13:43 2019 Host name : nazare073.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 0.7014 -0.0709 0.0298 -0.0742 -0.0009 0.0000 -0.1001 2 F :s -0.0017 0.6203 0.3205 0.0110 -0.1272 0.0000 -0.6909 3 F :s 0.0082 -0.0312 -0.0019 0.3943 -0.3451 -0.0000 0.9638 4 F :s -0.0026 -0.1730 0.1258 -1.7170 0.4642 -0.0000 -0.7266 5 F :pz -0.0205 -0.6474 0.7909 0.2302 0.1471 0.0000 0.3802 6 F :pz 0.0138 0.2592 -0.1831 0.2367 0.1721 -0.0000 -0.7666 7 F :pz 0.0081 0.2065 -0.1865 -0.4606 -1.7342 0.0000 1.2635 8 F :dxx -0.0004 -0.0083 0.0093 0.0487 -0.0173 -0.0084 0.0898 9 F :dyy -0.0004 -0.0083 0.0093 0.0487 -0.0173 0.0084 0.0898 10 F :dzz 0.0015 0.0243 -0.0192 0.0436 -0.0325 -0.0000 0.0205 11 F :dxx 0.0017 -0.0177 0.0084 0.2918 -0.1849 -0.2749 0.6248 12 F :dyy 0.0017 -0.0177 0.0084 0.2918 -0.1849 0.2749 0.6248 13 F :dzz -0.0013 -0.0196 0.0000 0.4016 -0.0656 0.0000 -0.2651 14 F :fxxz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 0.0044 0.0212 15 F :fyyz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 -0.0044 0.0212 16 F :fzzz 0.0001 -0.0110 0.0061 -0.0296 -0.0392 0.0000 0.1319 Orbital 8 9 10 11 12 13 1 F :s -0.5798 0.3089 0.0000 0.4844 0.0000 1.1425 2 F :s -2.5838 1.3454 0.0000 1.6986 0.0000 3.4314 3 F :s 0.4043 0.9526 -0.0000 -1.6359 -0.0000 -2.2275 4 F :s -0.4473 -1.0397 -0.0000 -0.3802 -0.0000 -0.2160 5 F :pz -1.0181 -1.6624 -0.0000 0.2982 -0.0000 0.5845 6 F :pz 1.6012 3.7423 0.0000 1.3961 0.0000 -4.6396 7 F :pz -0.0985 1.0186 0.0000 -0.8329 0.0000 -0.1684 8 F :dxx 0.0885 0.0281 0.1789 0.0057 0.3598 -0.2127 9 F :dyy 0.0885 0.0281 -0.1789 0.0057 -0.3598 -0.2127 10 F :dzz 0.1323 0.1370 -0.0000 -0.2361 -0.0000 -0.5427 11 F :dxx 0.5222 0.4560 -0.1417 -0.3538 -0.1232 -0.7646 12 F :dyy 0.5222 0.4560 0.1417 -0.3538 0.1232 -0.7646 13 F :dzz 0.8908 -1.0974 0.0000 0.3077 -0.0000 0.2728 14 F :fxxz -0.1099 -0.1061 -0.2406 -0.1186 0.2025 0.6350 15 F :fyyz -0.1099 -0.1061 0.2406 -0.1186 -0.2025 0.6350 16 F :fzzz -0.1919 -0.1959 -0.0000 -0.5169 -0.0000 0.4502 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222 2 F :px -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892 3 F :px -0.2088 0.7630 -0.1880 0.1914 -0.0000 -0.0420 -0.4464 4 F :dxz -0.0424 0.0311 0.0145 0.0463 -0.0000 0.7151 0.0671 5 F :dxz -0.0284 0.0137 0.7955 -0.2149 0.0000 -0.5120 -0.1269 6 F :fxxx 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107 7 F :fxyy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107 8 F :fxzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631 Orbital 8 1 F :px -1.6371 2 F :px 1.4653 3 F :px 0.4978 4 F :dxz 0.3054 5 F :dxz -0.5892 6 F :fxxx -0.2835 7 F :fxyy -0.2835 8 F :fxzz 0.5791 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222 2 F :py -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892 3 F :py -0.2088 0.7630 -0.1880 0.1914 0.0000 -0.0420 -0.4464 4 F :dyz -0.0424 0.0311 0.0145 0.0463 0.0000 0.7151 0.0671 5 F :dyz -0.0284 0.0137 0.7955 -0.2149 -0.0000 -0.5120 -0.1269 6 F :fxxy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107 7 F :fyyy 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107 8 F :fyzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631 Orbital 8 1 F :py -1.6371 2 F :py 1.4653 3 F :py 0.4978 4 F :dyz 0.3054 5 F :dyz -0.5892 6 F :fxxy -0.2835 7 F :fyyy -0.2835 8 F :fyzz 0.5791 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0168 -0.3579 0.7197 2 F :dxy 0.5499 0.2834 -0.2463 3 F :fxyz -0.0087 0.4812 0.4050 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7048 0.0021 0.0459 0.0743 0.0633 -0.0000 -0.2126 2 F :s -0.0085 0.6150 0.3893 -0.0022 -0.0964 -0.0000 -1.2499 3 F :s 0.0098 -0.0139 -0.2140 -0.7717 -0.1557 -0.0000 1.7952 4 F :s -0.0034 0.3122 13.5553 25.7048 7.4400 0.0000 -20.9676 5 F :pz -0.0233 0.4094 0.0926 -0.1892 0.0137 0.0000 -0.8612 6 F :pz 0.0164 -0.0355 -0.2052 -1.5708 0.6648 0.0000 1.1856 7 F :pz 0.0085 -0.1225 -4.3388 -6.0230 -2.0363 -0.0000 4.6668 8 F :dxx -0.0001 0.0034 -0.0162 -0.0763 -0.0267 -0.0008 0.1688 9 F :dyy -0.0001 0.0034 -0.0162 -0.0763 -0.0267 0.0008 0.1688 10 F :dzz 0.0029 -0.0063 -0.0309 -0.0425 -0.0350 0.0000 0.1099 11 F :dxx 0.0010 0.0057 -0.2515 -0.7597 -0.4629 -0.5943 1.6602 12 F :dyy 0.0010 0.0057 -0.2515 -0.7597 -0.4629 0.5943 1.6602 13 F :dzz 0.0013 -0.0166 -0.1142 -0.5465 0.2702 -0.0000 1.4484 14 F :fxxz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 0.0463 -0.0722 15 F :fyyz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 -0.0463 -0.0722 16 F :fzzz -0.0011 0.0022 -0.0146 0.0330 -0.0810 0.0000 -0.0640 Orbital 8 9 10 11 12 1 F :s 0.2866 0.0000 0.2576 0.0028 0.5095 2 F :s 1.6315 0.0000 0.3526 0.2399 1.0336 3 F :s -0.8760 0.0000 -3.8106 -0.5738 -4.6067 4 F :s 7.5569 -0.0000 11.0490 -4.5871 9.8903 5 F :pz -2.1151 -0.0000 -0.7223 0.5008 -0.2660 6 F :pz 2.8960 -0.0000 2.3454 0.4342 8.3672 7 F :pz -1.1872 0.0000 -1.7751 0.8406 -2.0331 8 F :dxx 0.0178 -0.2540 -0.3632 -0.0245 -0.2282 9 F :dyy 0.0178 0.2540 -0.3632 -0.0245 -0.2282 10 F :dzz -0.3832 -0.0000 -0.2754 0.0646 -1.0038 11 F :dxx -0.9520 0.4985 -1.4398 0.4357 -1.9133 12 F :dyy -0.9520 -0.4985 -1.4398 0.4357 -1.9133 13 F :dzz -0.4539 0.0000 -2.0720 -0.1222 -2.3017 14 F :fxxz -0.2892 -0.4108 0.1191 -0.5760 -0.9328 15 F :fyyz -0.2892 0.4108 0.1191 -0.5760 -0.9328 16 F :fzzz -0.1846 -0.0000 0.2569 0.1753 -0.6124 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772 2 F :px 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921 3 F :px 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800 4 F :dxz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716 5 F :dxz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335 6 F :fxxx 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302 7 F :fxyy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302 8 F :fxzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222 Orbital 8 1 F :px 2.1863 2 F :px -0.7263 3 F :px -0.1291 4 F :dxz -1.6831 5 F :dxz -1.3499 6 F :fxxx 0.1986 7 F :fxyy 0.1986 8 F :fxzz 1.0715 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772 2 F :py 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921 3 F :py 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800 4 F :dyz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716 5 F :dyz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335 6 F :fxxy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302 7 F :fyyy 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302 8 F :fyzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222 Orbital 8 1 F :py 2.1863 2 F :py -0.7263 3 F :py -0.1291 4 F :dyz -1.6831 5 F :dyz -1.3499 6 F :fxxy 0.1986 7 F :fyyy 0.1986 8 F :fyzz 1.0715 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0016 -0.5080 0.7982 2 F :dxy 1.1886 0.9969 0.4051 3 F :fxyz -0.0925 -0.8216 -1.1639 Total CPU time used in SIRIUS : 0.20 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:13:43 2019 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6781 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.5877 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -194.6018205488145156 Iter. 1: Coupled cluster CC2 energy : -194.6017915971885657 Iter. 2: Coupled cluster CC2 energy : -194.6032009235408111 Iter. 3: Coupled cluster CC2 energy : -194.6033393266654343 Iter. 4: Coupled cluster CC2 energy : -194.6033206970510889 Iter. 5: Coupled cluster CC2 energy : -194.6033205468561960 Iter. 6: Coupled cluster CC2 energy : -194.6033210117286103 Iter. 7: Coupled cluster CC2 energy : -194.6033210414041434 Iter. 8: Coupled cluster CC2 energy : -194.6033210353469372 CC2 energy converged to within 0.10D-07 is -194.603321035347 Final 2-norm of the CC vector function: 5.37814738D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total MP2 energy: -194.6018205488 Total CC2 energy: -194.6033210353 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 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 0.7778541513 21.1664881692 2 0.9390851587 25.5538070591 3 1.3275234007 36.1237493049 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.825466884090389 @@ 1 2 -193.664235876652697 @@ 1 3 -193.275797634619124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5632 % Double Excitation Contribution : 1.4368 % ||T1||/||T2|| : 8.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.701343 | | 7 7 | 1 1 | 62 | | -0.701341 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039045 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6306 % Double Excitation Contribution : 2.3694 % ||T1||/||T2|| : 6.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.678838 | | 7 7 | 1 1 | 62 | | 0.678837 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043531 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.071102 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043534 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.035509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4546 % Double Excitation Contribution : 9.5454 % ||T1||/||T2|| : 3.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.927245 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.087944 | | 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.087943 | | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.162090 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.162096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.190215 Printed all double excitations greater than 0.061791 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7093494323 19.3023799409 2 0.7441088177 20.2482309329 3 1.2675007697 34.4904504303 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.893971603067854 @@ 1 2 -193.859212217631750 @@ 1 3 -193.335820265660885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5909 % Double Excitation Contribution (+/-): 0.2124 % / 0.1967 % ||T1||/||T2|| : 15.6022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.699581 | | 7 7 | 1 1 | 62 | | 0.699581 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.026690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5028 % Double Excitation Contribution (+/-): 0.1393 % / 0.3579 % ||T1||/||T2|| : 14.1459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.704001 | | 7 7 | 1 1 | 62 | | -0.704001 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.031094 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.014112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7734 % Double Excitation Contribution (+/-): 0.3452 % / 0.8814 % ||T1||/||T2|| : 8.9735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.396297 | | 5 5 | 1 1 | 41 | | -0.888934 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.026256 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.039812 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.026256 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.039812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022151 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3334165195 9.0727250134 2 1.2472483239 33.9393533472 3 1.3685404453 37.2398798638 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.269904515869570 @@ 2 2 -193.356072711434791 @@ 2 3 -193.234780590051201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9345 % Double Excitation Contribution : 3.0655 % ||T1||/||T2|| : 5.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.982948 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.040901 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.095122 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.035186 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.080413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0697 % Double Excitation Contribution : 3.9303 % ||T1||/||T2|| : 4.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | -0.976790 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041165 | | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081739 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.062576 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084989 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8976 % Double Excitation Contribution : 4.1024 % ||T1||/||T2|| : 4.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.972606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 | | 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.079084 | | 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.075017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040509 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148661862 8.5679447664 2 1.2083157842 32.8799450521 3 1.3532419597 36.8235868950 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.288454849183125 @@ 2 2 -193.395005251099008 @@ 2 3 -193.250079075626360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.3095 % / 0.6692 % ||T1||/||T2|| : 10.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.991566 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.041956 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034917 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0056 % Double Excitation Contribution (+/-): 0.3027 % / 0.6917 % ||T1||/||T2|| : 9.9784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.972643 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.024342 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.022726 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.021484 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.030165 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.023366 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.030327 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.022399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.3512 % / 0.9623 % ||T1||/||T2|| : 8.6678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.970553 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.025836 | | 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.040519 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.029652 | | 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.036981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3334164616 9.0727234386 2 1.2472483797 33.9393548662 3 1.3685404586 37.2398802249 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.269904573744356 @@ 3 2 -193.356072655612536 @@ 3 3 -193.234780576780508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9345 % Double Excitation Contribution : 3.0655 % ||T1||/||T2|| : 5.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.982948 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.040900 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.080414 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.095122 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.035186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0697 % Double Excitation Contribution : 3.9303 % ||T1||/||T2|| : 4.9440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | -0.976790 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041165 | | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.062577 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081739 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051941 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8977 % Double Excitation Contribution : 4.1023 % ||T1||/||T2|| : 4.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.972602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 | | 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.075016 | | 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.079082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195855 Printed all double excitations greater than 0.040508 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148661632 8.5679441422 2 1.2083150736 32.8799257143 3 1.3532429451 36.8236137077 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.288454872123395 @@ 3 2 -193.395005961751252 @@ 3 3 -193.250078090276560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0212 % Double Excitation Contribution (+/-): 0.3095 % / 0.6692 % ||T1||/||T2|| : 10.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.991566 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039854 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.041956 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0055 % Double Excitation Contribution (+/-): 0.3026 % / 0.6919 % ||T1||/||T2|| : 9.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | -0.972643 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021479 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.024338 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.030328 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.030166 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022720 | | 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.023368 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.022413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6867 % Double Excitation Contribution (+/-): 0.3511 % / 0.9622 % ||T1||/||T2|| : 8.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.970552 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.029650 | | 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.036977 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.025834 | | 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.040516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022920 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7704335040 20.9645620867 2 0.7778538876 21.1664809958 3 1.3995570106 38.0838835387 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.832887531304067 @@ 4 2 -193.825467147708196 @@ 4 3 -193.203764024763217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3310 % Double Excitation Contribution : 1.6690 % ||T1||/||T2|| : 7.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.700276 | | 7 6 | 1 1 | 24 | | 0.700276 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035100 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035100 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035100 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0580 % Double Excitation Contribution : 1.9420 % ||T1||/||T2|| : 7.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.699543 | | 7 6 | 1 1 | 24 | | 0.699543 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.041904 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035990 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.035990 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.012395 | | 7 6 | 1 1 | 24 | | -0.012395 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999816 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003604 Printed all double excitations greater than 0.199968 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7441088177 20.2482309328 2 0.7703095994 20.9611904710 3 1.3995542943 38.0838096243 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.859212217632489 @@ 4 2 -193.833011435906428 @@ 4 3 -193.203766741070154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5028 % Double Excitation Contribution (+/-): 0.1393 % / 0.3579 % ||T1||/||T2|| : 14.1459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.704001 | | 7 6 | 1 1 | 24 | | 0.704001 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.017007 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4103 % Double Excitation Contribution (+/-): 0.1449 % / 0.4448 % ||T1||/||T2|| : 12.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.704149 | | 7 6 | 1 1 | 24 | | -0.704149 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020617 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1277 % Double Excitation Contribution (+/-): 0.0003 % / 99.8720 % ||T1||/||T2|| : 0.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.024510 | | 7 6 | 1 1 | 24 | | -0.024510 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007148 Printed all double excitations greater than 0.199872 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 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 0.3294981781 8.9661015199 2 0.3645961291 9.9211653511 3 1.3448399542 36.5949566958 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.273822857278049 @@ 5 2 -194.238724906221648 @@ 5 3 -193.258481081103014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8147 % Double Excitation Contribution : 2.1853 % ||T1||/||T2|| : 6.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.698842 | | 3 7 | 1 1 | 63 | | -0.698839 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035441 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061621 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035441 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.061621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5094 % Double Excitation Contribution : 2.4906 % ||T1||/||T2|| : 6.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697306 | | 3 7 | 1 1 | 63 | | 0.697305 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049512 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.063374 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049512 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9552 % Double Excitation Contribution : 5.0448 % ||T1||/||T2|| : 4.3385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.294631 | | 1 5 | 2 1 | 44 | | -0.255921 | | 5 1 | 1 2 | 15 | | -0.890271 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.057402 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.086231 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.086232 | | 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.052684 | | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.059241 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.059242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044921 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.*** 3 1.37093355D+00 4.90970548D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.28629173 2 0.31338399 3 1.37093355 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00490971 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2862691473 7.7897797535 2 0.3133836070 8.5276017361 3 1.2821545118 34.8891990368 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.317051888089225 @@ 5 2 -194.289937428314431 @@ 5 3 -193.321166523557366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4073 % Double Excitation Contribution (+/-): 0.2039 % / 0.3888 % ||T1||/||T2|| : 12.9503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702655 | | 3 7 | 1 1 | 63 | | 0.702654 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020143 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017264 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020487 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017264 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020487 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.1852 % / 0.4714 % ||T1||/||T2|| : 12.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.703981 | | 3 7 | 1 1 | 63 | | -0.703980 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.023922 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020910 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.023922 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8653 % Double Excitation Contribution (+/-): 0.3556 % / 0.7791 % ||T1||/||T2|| : 9.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.629457 | | 5 1 | 1 2 | 15 | | 0.748124 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027962 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.034181 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027962 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.034181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021305 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910138355 10.6400277094 2 0.4779135911 13.0046903476 3 1.2834699560 34.9249940950 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.212307199841263 @@ 6 2 -194.125407444210026 @@ 6 3 -193.319851079335280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7846 % Double Excitation Contribution : 2.2154 % ||T1||/||T2|| : 6.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.941265 | | 1 6 | 2 1 | 40 | | -0.298914 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.067970 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.054053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2484 % Double Excitation Contribution : 2.7516 % ||T1||/||T2|| : 5.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.295102 | | 1 6 | 2 1 | 40 | | 0.939393 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035223 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079166 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.066721 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.033283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7213 % Double Excitation Contribution : 1.2787 % ||T1||/||T2|| : 8.7866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 41 | | -0.702341 | | 4 7 | 1 1 | 52 | | -0.702351 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 11 5 1 1 | 11 5 | 287 | -0.006949 | | 5 2 1 1 | 8 5 2 1 | 22 5 | 298 | -0.006949 | | 5 2 1 1 | 14 5 1 2 | 14 12 | 773 | -0.005357 | | 5 2 1 1 | 11 5 2 2 | 25 12 | 784 | -0.005358 | | 5 2 1 1 | 10 6 1 2 | 10 13 | 838 | 0.005672 | | 2 2 6 1 | 1 2 1 1 | 56 2 | 125 | 0.006119 | | 3 2 7 1 | 5 2 1 1 | 67 2 | 136 | 0.006119 | | 3 2 7 1 | 6 5 1 2 | 68 12 | 827 | 0.005673 | | 5 1 1 2 | 11 9 1 1 | 11 23 | 1529 | -0.013682 | | 5 1 1 2 | 8 9 2 1 | 22 23 | 1540 | -0.010742 | | 6 1 2 2 | 7 9 1 1 | 35 23 | 1553 | 0.006848 | | 1 1 5 2 | 4 9 1 1 | 46 23 | 1564 | 0.006863 | | 3 1 7 2 | 3 9 1 1 | 65 23 | 1583 | 0.005646 | | 5 4 1 3 | 10 2 1 1 | 10 29 | 1942 | 0.006847 | | 7 4 3 3 | 5 2 1 1 | 40 29 | 1972 | 0.005646 | | 1 4 5 3 | 2 1 1 1 | 44 28 | 1907 | -0.010742 | | 1 4 5 3 | 13 1 1 1 | 55 28 | 1918 | -0.013682 | | 3 4 7 3 | 6 1 1 1 | 68 28 | 1931 | 0.006863 | | 5 6 1 5 | 8 4 1 1 | 8 34 | 2285 | -0.009647 | | 5 6 1 5 | 5 4 2 1 | 19 34 | 2296 | -0.009647 | | 5 6 1 5 | 2 6 1 1 | 2 36 | 2417 | 0.009324 | | 5 6 1 5 | 13 6 1 1 | 13 36 | 2428 | -0.009324 | | 5 6 1 5 | 3 7 2 1 | 17 37 | 2501 | 0.004807 | | 5 6 1 5 | 14 7 2 1 | 28 37 | 2512 | 0.004807 | | 7 6 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 | | 1 6 5 5 | 5 5 1 1 | 47 35 | 2393 | 0.010313 | | 2 6 6 5 | 3 5 1 1 | 58 35 | 2404 | -0.010312 | | 2 6 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 | | 5 5 1 6 | 11 7 1 1 | 11 44 | 2978 | -0.005318 | | 5 5 1 6 | 6 7 2 1 | 20 44 | 2987 | 0.005418 | | 5 5 1 6 | 5 8 1 1 | 5 45 | 3041 | -0.012964 | | 5 5 1 6 | 2 8 2 1 | 16 45 | 3052 | -0.008996 | | 5 5 1 6 | 13 9 1 1 | 13 46 | 3118 | 0.004539 | | 5 5 1 6 | 14 9 1 1 | 14 46 | 3119 | 0.005159 | | 5 5 1 6 | 10 10 1 1 | 10 47 | 3184 | 0.005197 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.016585 | | 5 5 1 6 | 6 13 1 1 | 6 50 | 3387 | 0.010517 | | 5 5 1 6 | 5 13 2 1 | 19 50 | 3400 | 0.011821 | | 5 5 1 6 | 4 14 1 1 | 4 51 | 3454 | 0.012349 | | 6 5 2 6 | 1 8 1 1 | 29 45 | 3065 | 0.012350 | | 6 5 2 6 | 6 14 1 1 | 34 51 | 3484 | 0.012137 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.016602 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.010506 | | 7 5 3 6 | 5 8 1 1 | 40 45 | 3076 | 0.010690 | | 7 5 3 6 | 3 13 1 1 | 38 50 | 3419 | -0.008997 | | 1 5 5 6 | 2 7 1 1 | 44 44 | 3011 | 0.011820 | | 1 5 5 6 | 2 12 1 1 | 44 49 | 3356 | 0.005319 | | 1 5 5 6 | 7 13 1 1 | 49 50 | 3430 | -0.012964 | | 1 5 5 6 | 4 14 1 1 | 46 51 | 3496 | -0.004539 | | 2 5 6 6 | 4 8 1 1 | 59 45 | 3095 | 0.012138 | | 2 5 6 6 | 7 13 1 1 | 62 50 | 3443 | 0.010690 | | 2 5 6 6 | 3 14 1 1 | 58 51 | 3508 | 0.005159 | | 3 5 7 6 | 5 9 1 1 | 67 46 | 3172 | -0.005756 | | 3 5 7 6 | 6 9 1 1 | 68 46 | 3173 | -0.005197 | | 3 5 7 6 | 2 12 1 1 | 64 49 | 3376 | 0.005418 | | 5 8 1 7 | 8 1 1 1 | 8 52 | 3527 | -0.006917 | | 5 8 1 7 | 5 1 2 1 | 19 52 | 3538 | 0.006917 | | 6 8 2 7 | 4 1 1 1 | 32 52 | 3551 | -0.005313 | | 1 8 5 7 | 1 1 1 1 | 43 52 | 3562 | 0.005313 | | 6 5 1 5 | 2 12 1 1 | 2 52 | 6482 | 0.007529 | | 6 5 1 5 | 1 12 2 1 | 8 52 | 6488 | 0.006395 | | 5 5 2 5 | 9 11 1 1 | 23 51 | 6449 | 0.004919 | | 5 5 2 5 | 7 12 1 1 | 21 52 | 6501 | -0.010821 | | 5 5 2 5 | 9 12 1 1 | 23 52 | 6503 | -0.008117 | | 5 5 2 5 | 14 12 1 1 | 28 52 | 6508 | -0.009283 | | 8 5 3 5 | 2 12 1 1 | 30 52 | 6510 | -0.005340 | | 8 5 3 5 | 3 12 1 1 | 31 52 | 6511 | -0.004636 | | 2 5 5 5 | 1 1 1 1 | 32 41 | 5918 | -0.006482 | | 2 5 5 5 | 3 11 1 1 | 34 51 | 6460 | -0.009765 | | 2 5 5 5 | 4 11 1 1 | 35 51 | 6461 | 0.004606 | | 2 5 5 5 | 5 11 1 1 | 36 51 | 6462 | 0.009843 | | 2 5 5 5 | 7 11 1 1 | 38 51 | 6464 | 0.004887 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.009429 | | 1 5 6 5 | 9 11 1 1 | 47 51 | 6473 | 0.005678 | | 1 5 6 5 | 11 11 1 1 | 49 51 | 6475 | 0.007388 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.009423 | | 4 5 7 5 | 3 11 1 1 | 54 51 | 6480 | 0.004622 | | 5 6 2 6 | 9 3 1 1 | 23 57 | 6773 | -0.005152 | | 8 6 3 6 | 2 3 1 1 | 30 57 | 6780 | -0.004666 | | 6 7 1 7 | 6 5 2 1 | 13 66 | 7249 | -0.009284 | | 5 7 2 7 | 1 4 1 1 | 15 65 | 7197 | -0.004919 | | 5 7 2 7 | 12 4 1 1 | 26 65 | 7208 | -0.009765 | | 5 7 2 7 | 13 4 1 1 | 27 65 | 7209 | 0.004606 | | 5 7 2 7 | 14 4 1 1 | 28 65 | 7210 | -0.009844 | | 5 7 2 7 | 1 5 1 1 | 15 66 | 7251 | -0.005340 | | 5 7 2 7 | 6 5 1 1 | 20 66 | 7256 | -0.010823 | | 5 7 2 7 | 8 5 1 1 | 22 66 | 7258 | -0.008117 | | 5 7 2 7 | 9 5 1 1 | 23 66 | 7259 | 0.004636 | | 5 7 2 7 | 13 6 1 1 | 27 67 | 7317 | -0.004666 | | 8 7 3 7 | 2 4 1 1 | 30 65 | 7212 | 0.004887 | | 2 7 5 7 | 3 6 1 1 | 34 67 | 7324 | -0.005152 | | 1 7 6 7 | 1 4 1 1 | 39 65 | 7221 | 0.004622 | | 1 7 6 7 | 3 4 1 1 | 41 65 | 7223 | 0.007529 | | 1 7 6 7 | 8 4 1 1 | 46 65 | 7228 | 0.005678 | | 1 7 6 7 | 10 4 1 1 | 48 65 | 7230 | 0.007387 | | 4 7 7 7 | 3 4 1 1 | 54 65 | 7236 | 0.006395 | | 1 8 7 5 | 13 2 1 1 | 54 22 | 8586 | -0.006482 | | 7 7 1 6 | 3 4 1 1 | 3 27 | 8805 | -0.004919 | | 7 7 1 6 | 6 4 1 1 | 6 27 | 8808 | -0.009844 | | 5 7 3 6 | 12 4 1 1 | 29 27 | 8831 | -0.004636 | | 5 7 3 6 | 12 6 1 1 | 29 29 | 8939 | 0.009426 | | 5 7 3 6 | 9 7 1 1 | 26 30 | 8990 | -0.004919 | | 5 7 3 6 | 12 7 1 1 | 29 30 | 8993 | -0.009844 | | 3 7 5 6 | 5 6 1 1 | 36 29 | 8946 | 0.009433 | | 1 7 7 6 | 11 7 1 1 | 52 30 | 9016 | -0.004636 | | 6 1 3 3 | 3 13 1 1 | 16 30 | 10485 | -0.007853 | | 4 1 5 3 | 2 13 1 1 | 22 30 | 10491 | -0.010312 | | 3 1 6 3 | 4 13 1 1 | 27 30 | 10496 | -0.010312 | | 8 7 1 5 | 1 1 1 1 | 1 31 | 10507 | -0.006695 | | 7 7 2 5 | 2 1 1 1 | 8 31 | 10514 | -0.009324 | | 6 7 3 5 | 1 1 1 1 | 14 31 | 10520 | -0.009324 | | 3 7 6 5 | 6 4 1 1 | 29 34 | 10646 | 0.005320 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.016722 | | 3 7 6 5 | 3 5 1 1 | 26 35 | 10680 | 0.010517 | | 3 7 6 5 | 5 5 1 1 | 28 35 | 10682 | 0.005830 | | 8 8 1 6 | 1 1 1 1 | 1 38 | 10766 | 0.006855 | | 8 8 1 6 | 2 3 2 1 | 5 40 | 10844 | -0.005313 | | 7 8 2 6 | 7 2 1 1 | 13 39 | 10815 | -0.006917 | | 6 8 3 6 | 5 2 1 1 | 18 39 | 10820 | -0.006917 | | 3 8 6 6 | 1 1 1 1 | 24 38 | 10789 | -0.004539 | | 3 8 6 6 | 2 1 1 1 | 25 38 | 10790 | 0.005652 | | 2 8 7 6 | 6 2 1 1 | 36 39 | 10838 | -0.005313 | | 8 5 1 7 | 1 8 2 1 | 4 48 | 11139 | 0.006855 | | 7 5 2 7 | 1 10 1 1 | 7 50 | 11216 | 0.005197 | | 7 5 2 7 | 6 10 1 1 | 12 50 | 11221 | -0.005756 | | 7 5 2 7 | 7 10 1 1 | 13 50 | 11222 | 0.005197 | | 3 5 6 7 | 7 5 1 1 | 30 45 | 11054 | 0.005829 | | 3 5 6 7 | 4 8 1 1 | 27 48 | 11162 | 0.005652 | | 2 5 7 7 | 7 4 1 1 | 37 44 | 11024 | 0.005319 | | 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.016612 | | 2 5 7 7 | 4 5 1 1 | 34 45 | 11058 | 0.010514 | | 2 5 7 7 | 2 8 1 1 | 32 48 | 11167 | -0.004539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.004523 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3643677608 9.9149511320 2 0.4696217845 12.7790588114 3 1.2500254630 34.0149231472 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.238953274579387 @@ 6 2 -194.133699250845012 @@ 6 3 -193.353295572300425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3190 % Double Excitation Contribution (+/-): 0.2134 % / 0.4676 % ||T1||/||T2|| : 12.0764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966484 | | 1 6 | 2 1 | 40 | | -0.231752 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029110 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022548 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.2627 % / 0.6042 % ||T1||/||T2|| : 10.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.229704 | | 1 6 | 2 1 | 40 | | 0.966758 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.036559 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029800 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5746 % Double Excitation Contribution (+/-): 0.1222 % / 0.3032 % ||T1||/||T2|| : 15.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 41 | | 0.682912 | | 2 5 | 1 1 | 32 | | -0.244550 | | 4 7 | 1 1 | 52 | | -0.682937 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 11 5 1 1 | 11 5 | (-) 287 | 0.003347 | | 5 2 1 1 | 8 5 2 1 | 22 5 | (-) 298 | -0.003348 | | 5 2 1 1 | 10 6 1 2 | 10 13 | (-) 838 | 0.002717 | | 2 2 6 1 | 1 2 1 1 | 56 2 | (-) 125 | -0.002902 | | 3 2 7 1 | 5 2 1 1 | 67 2 | (-) 136 | 0.002903 | | 3 2 7 1 | 6 5 1 2 | 68 12 | (-) 827 | -0.002717 | | 5 1 1 2 | 2 9 1 1 | 2 23 | (+) 1520 | -0.002621 | | 5 1 1 2 | 2 9 1 1 | 2 23 | (-) 1520 | -0.003396 | | 5 1 1 2 | 11 9 1 1 | 11 23 | (-) 1529 | 0.006620 | | 5 1 1 2 | 8 9 2 1 | 22 23 | (-) 1540 | -0.005165 | | 6 1 2 2 | 7 9 1 1 | 35 23 | (-) 1553 | -0.003181 | | 1 1 5 2 | 4 9 1 1 | 46 23 | (+) 1564 | 0.002722 | | 1 1 5 2 | 4 9 1 1 | 46 23 | (-) 1564 | 0.003229 | | 3 1 7 2 | 3 9 1 1 | 65 23 | (-) 1583 | -0.002750 | | 5 4 1 3 | 10 2 1 1 | 10 29 | (+) 1942 | 0.002935 | | 5 4 1 3 | 10 2 1 1 | 10 29 | (-) 1942 | 0.003189 | | 6 4 2 3 | 7 1 1 1 | 35 28 | (+) 1898 | -0.002623 | | 6 4 2 3 | 7 1 1 1 | 35 28 | (-) 1898 | -0.003404 | | 7 4 3 3 | 5 2 1 1 | 40 29 | (-) 1972 | 0.002725 | | 1 4 5 3 | 2 1 1 1 | 44 28 | (+) 1907 | 0.004411 | | 1 4 5 3 | 2 1 1 1 | 44 28 | (-) 1907 | 0.005161 | | 1 4 5 3 | 13 1 1 1 | 55 28 | (-) 1918 | -0.006617 | | 3 4 7 3 | 6 1 1 1 | 68 28 | (-) 1931 | -0.003236 | | 5 6 1 5 | 8 4 1 1 | 8 34 | (-) 2285 | 0.003390 | | 5 6 1 5 | 5 4 2 1 | 19 34 | (-) 2296 | -0.003391 | | 5 6 1 5 | 1 6 1 1 | 1 36 | (+) 2416 | -0.003858 | | 5 6 1 5 | 1 6 1 1 | 1 36 | (-) 2416 | 0.004183 | | 5 6 1 5 | 2 6 1 1 | 2 36 | (-) 2417 | 0.003860 | | 5 6 1 5 | 13 6 1 1 | 13 36 | (-) 2428 | -0.004176 | | 6 6 2 5 | 4 4 1 1 | 32 34 | (-) 2309 | -0.003560 | | 6 6 2 5 | 4 6 1 1 | 32 36 | (+) 2447 | -0.002643 | | 7 6 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | -0.003591 | | 1 6 5 5 | 1 4 1 1 | 43 34 | (-) 2320 | 0.003560 | | 1 6 5 5 | 3 5 1 1 | 45 35 | (+) 2391 | -0.004499 | | 1 6 5 5 | 4 5 1 1 | 46 35 | (+) 2392 | 0.002949 | | 2 6 6 5 | 3 5 1 1 | 58 35 | (-) 2404 | -0.004726 | | 2 6 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | -0.003109 | | 3 6 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 | | 3 6 7 5 | 7 5 1 1 | 69 35 | (+) 2415 | 0.003311 | | 5 5 1 6 | 5 8 1 1 | 5 45 | (+) 3041 | 0.004235 | | 5 5 1 6 | 5 8 1 1 | 5 45 | (-) 3041 | 0.004732 | | 5 5 1 6 | 2 8 2 1 | 16 45 | (-) 3052 | -0.004242 | | 5 5 1 6 | 14 9 1 1 | 14 46 | (-) 3119 | 0.002871 | | 5 5 1 6 | 10 10 1 1 | 10 47 | (+) 3184 | -0.004025 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.006055 | | 5 5 1 6 | 6 13 1 1 | 6 50 | (-) 3387 | -0.005158 | | 5 5 1 6 | 4 14 1 1 | 4 51 | (-) 3454 | 0.004651 | | 5 5 1 6 | 9 14 2 1 | 23 51 | (+) 3473 | -0.004197 | | 6 5 2 6 | 1 8 1 1 | 29 45 | (-) 3065 | -0.004708 | | 6 5 2 6 | 1 13 1 1 | 29 50 | (+) 3410 | -0.003322 | | 6 5 2 6 | 1 13 1 1 | 29 50 | (-) 3410 | -0.004815 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.009708 | | 7 5 3 6 | 5 8 1 1 | 40 45 | (+) 3076 | 0.004946 | | 7 5 3 6 | 5 8 1 1 | 40 45 | (-) 3076 | 0.005151 | | 7 5 3 6 | 3 13 1 1 | 38 50 | (+) 3419 | 0.004729 | | 7 5 3 6 | 3 13 1 1 | 38 50 | (-) 3419 | 0.004302 | | 1 5 5 6 | 2 7 1 1 | 44 44 | (-) 3011 | -0.003378 | | 1 5 5 6 | 13 7 1 1 | 55 44 | (-) 3022 | 0.004504 | | 1 5 5 6 | 2 9 1 1 | 44 46 | (-) 3149 | -0.003339 | | 1 5 5 6 | 2 12 1 1 | 44 49 | (-) 3356 | -0.003346 | | 1 5 5 6 | 7 13 1 1 | 49 50 | (-) 3430 | -0.004792 | | 2 5 6 6 | 7 13 1 1 | 62 50 | (-) 3443 | -0.005094 | | 2 5 6 6 | 3 14 1 1 | 58 51 | (-) 3508 | -0.002928 | | 3 5 7 6 | 3 7 1 1 | 65 44 | (+) 3032 | -0.003252 | | 3 5 7 6 | 3 7 1 1 | 65 44 | (-) 3032 | -0.004817 | | 5 8 1 7 | 8 1 1 1 | 8 52 | (+) 3527 | -0.002611 | | 5 8 1 7 | 8 1 1 1 | 8 52 | (-) 3527 | 0.003340 | | 5 1 2 1 | 9 10 1 2 | 23 23 | (+) 4937 | 0.002930 | | 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | 0.005220 | | 1 3 6 3 | 5 7 1 1 | 43 40 | (-) 5875 | 0.003117 | | 1 3 6 3 | 6 7 1 1 | 44 40 | (-) 5876 | -0.002886 | | 6 5 1 5 | 3 1 1 1 | 3 41 | (+) 5889 | -0.004769 | | 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | 0.008098 | | 6 5 1 5 | 3 1 2 1 | 10 41 | (+) 5896 | -0.005455 | | 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | 0.007542 | | 6 5 1 5 | 2 12 1 1 | 2 52 | (-) 6482 | 0.003622 | | 5 5 2 5 | 7 12 1 1 | 21 52 | (-) 6501 | -0.008119 | | 5 5 2 5 | 14 12 1 1 | 28 52 | (+) 6508 | 0.003066 | | 5 5 2 5 | 14 12 1 1 | 28 52 | (-) 6508 | -0.004476 | | 2 5 5 5 | 1 1 1 1 | 32 41 | (-) 5918 | 0.003158 | | 2 5 5 5 | 3 11 1 1 | 34 51 | (+) 6460 | 0.002931 | | 2 5 5 5 | 3 11 1 1 | 34 51 | (-) 6460 | -0.004587 | | 1 5 6 5 | 9 11 1 1 | 47 51 | (-) 6473 | 0.003852 | | 1 5 6 5 | 11 11 1 1 | 49 51 | (-) 6475 | 0.003584 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.005453 | | 6 7 1 7 | 6 5 2 1 | 13 66 | (-) 7249 | 0.004515 | | 5 7 2 7 | 12 4 1 1 | 26 65 | (+) 7208 | -0.002931 | | 5 7 2 7 | 12 4 1 1 | 26 65 | (-) 7208 | 0.004588 | | 5 7 2 7 | 14 4 1 1 | 28 65 | (-) 7210 | 0.004743 | | 5 7 2 7 | 6 5 1 1 | 20 66 | (-) 7256 | 0.008080 | | 1 7 6 7 | 1 4 1 1 | 39 65 | (-) 7221 | -0.003400 | | 1 7 6 7 | 3 4 1 1 | 41 65 | (-) 7223 | -0.003676 | | 1 7 6 7 | 4 4 1 1 | 42 65 | (+) 7224 | -0.002611 | | 1 7 6 7 | 8 4 1 1 | 46 65 | (-) 7228 | -0.002684 | | 1 7 6 7 | 9 4 1 1 | 47 65 | (+) 7229 | 0.004234 | | 1 7 6 7 | 10 4 1 1 | 48 65 | (-) 7230 | -0.003531 | | 7 2 1 3 | 1 2 2 1 | 8 15 | (+) 8162 | 0.002727 | | 1 8 7 5 | 13 2 1 1 | 54 22 | (-) 8586 | -0.003158 | | 8 7 2 6 | 3 4 1 1 | 17 27 | (+) 8819 | 0.004730 | | 5 7 3 6 | 1 4 1 1 | 18 27 | (+) 8820 | -0.004199 | | 5 7 3 6 | 12 6 1 1 | 29 29 | (-) 8939 | -0.004440 | | 5 7 3 6 | 12 7 1 1 | 29 30 | (-) 8993 | -0.004743 | | 3 7 5 6 | 2 4 1 1 | 33 27 | (+) 8835 | 0.003066 | | 3 7 5 6 | 2 4 1 1 | 33 27 | (-) 8835 | 0.002879 | | 1 7 7 6 | 8 7 1 1 | 49 30 | (-) 9013 | -0.002840 | | 6 1 3 3 | 1 3 1 1 | 14 20 | (+) 10113 | 0.004411 | | 6 1 3 3 | 3 13 1 1 | 16 30 | (-) 10485 | 0.003591 | | 3 1 6 3 | 2 13 1 1 | 25 30 | (+) 10494 | 0.004499 | | 3 1 6 3 | 3 13 1 1 | 26 30 | (+) 10495 | -0.002949 | | 3 1 6 3 | 4 13 1 1 | 27 30 | (+) 10496 | -0.005411 | | 3 1 6 3 | 4 13 1 1 | 27 30 | (-) 10496 | 0.004726 | | 3 1 6 3 | 5 13 1 1 | 28 30 | (+) 10497 | -0.002643 | | 8 7 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 | | 7 7 2 5 | 2 1 1 1 | 8 31 | (-) 10514 | 0.003860 | | 7 7 2 5 | 6 1 1 1 | 12 31 | (+) 10518 | -0.003311 | | 7 7 2 5 | 7 1 1 1 | 13 31 | (+) 10519 | 0.003858 | | 7 7 2 5 | 7 1 1 1 | 13 31 | (-) 10519 | -0.004183 | | 7 7 2 5 | 2 7 1 1 | 8 37 | (+) 10736 | 0.004946 | | 6 7 3 5 | 1 1 1 1 | 14 31 | (-) 10520 | 0.004176 | | 3 7 6 5 | 6 4 1 1 | 29 34 | (-) 10646 | 0.002787 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.008340 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.007158 | | 3 7 6 5 | 3 5 1 1 | 26 35 | (+) 10680 | -0.004645 | | 3 7 6 5 | 3 5 1 1 | 26 35 | (-) 10680 | 0.005314 | | 3 7 6 5 | 5 5 1 1 | 28 35 | (-) 10682 | 0.002983 | | 8 8 1 6 | 1 1 1 1 | 1 38 | (-) 10766 | 0.002964 | | 8 8 1 6 | 2 3 2 1 | 5 40 | (+) 10844 | 0.004025 | | 7 8 2 6 | 7 2 1 1 | 13 39 | (-) 10815 | -0.003339 | | 3 8 6 6 | 1 1 1 1 | 24 38 | (+) 10789 | 0.003266 | | 3 8 6 6 | 2 1 1 1 | 25 38 | (-) 10790 | 0.002637 | | 8 5 1 7 | 1 8 2 1 | 4 48 | (-) 11139 | -0.002927 | | 4 5 5 7 | 1 9 1 1 | 21 49 | (-) 11193 | -0.003340 | | 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.010819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.002609 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3910137768 10.6400261123 2 0.4779137865 13.0046956625 3 1.2834698577 34.9249914186 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.212307258532974 @@ 7 2 -194.125407248890980 @@ 7 3 -193.319851177688946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7846 % Double Excitation Contribution : 2.2154 % ||T1||/||T2|| : 6.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.941265 | | 1 7 | 2 1 | 43 | | -0.298914 | +-----------------------------------------------------------------------------+ | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.054053 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.067970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2484 % Double Excitation Contribution : 2.7516 % ||T1||/||T2|| : 5.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.295103 | | 1 7 | 2 1 | 43 | | 0.939393 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035224 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.033283 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.066722 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution : 1.2782 % ||T1||/||T2|| : 8.7883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 44 | | -0.702352 | | 4 6 | 1 1 | 39 | | 0.702344 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 5 1 1 | 9 5 | 285 | 0.006950 | | 5 3 1 1 | 14 5 1 1 | 14 5 | 290 | -0.006949 | | 5 3 1 1 | 12 5 1 2 | 12 12 | 771 | 0.005358 | | 5 3 1 1 | 3 5 2 2 | 17 12 | 776 | -0.005358 | | 5 3 1 1 | 2 6 1 2 | 2 13 | 830 | 0.005673 | | 1 3 5 1 | 12 2 1 1 | 54 2 | 123 | -0.006119 | | 2 3 6 1 | 4 2 1 1 | 59 2 | 128 | 0.006119 | | 3 3 7 1 | 4 5 1 2 | 66 12 | 825 | -0.005673 | | 5 1 1 3 | 9 6 1 1 | 9 23 | 1527 | 0.013682 | | 5 1 1 3 | 14 6 1 1 | 14 23 | 1532 | -0.010742 | | 5 1 1 3 | 2 12 1 1 | 2 29 | 1934 | 0.006847 | | 6 1 2 3 | 4 6 1 1 | 32 23 | 1550 | -0.006848 | | 6 1 2 3 | 4 12 1 1 | 32 29 | 1964 | 0.005646 | | 7 1 3 3 | 3 6 1 1 | 38 23 | 1556 | 0.006863 | | 7 1 3 3 | 7 11 1 1 | 42 28 | 1905 | 0.010742 | | 1 1 5 3 | 5 11 1 1 | 47 28 | 1910 | -0.013683 | | 3 1 7 3 | 1 6 1 1 | 63 23 | 1581 | -0.005646 | | 3 1 7 3 | 3 11 1 1 | 65 28 | 1928 | -0.006863 | | 5 7 1 5 | 6 4 1 1 | 6 34 | 2283 | 0.009647 | | 5 7 1 5 | 11 4 1 1 | 11 34 | 2288 | -0.009647 | | 5 7 1 5 | 5 6 1 1 | 5 36 | 2420 | -0.009324 | | 5 7 1 5 | 1 7 2 1 | 15 37 | 2499 | -0.004807 | | 5 7 1 5 | 6 7 2 1 | 20 37 | 2504 | 0.004807 | | 7 7 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 | | 1 7 5 5 | 3 5 1 1 | 45 35 | 2391 | -0.010312 | | 1 7 5 5 | 8 5 1 1 | 50 35 | 2396 | -0.010312 | | 2 7 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 | | 3 7 7 5 | 6 5 1 1 | 68 35 | 2414 | -0.009324 | | 5 5 1 7 | 11 4 1 1 | 11 44 | 2978 | -0.005320 | | 5 5 1 7 | 4 4 2 1 | 18 44 | 2985 | -0.005417 | | 5 5 1 7 | 3 5 1 1 | 3 45 | 3039 | 0.012964 | | 5 5 1 7 | 8 5 1 1 | 8 45 | 3044 | -0.008997 | | 5 5 1 7 | 12 5 2 1 | 26 45 | 3062 | -0.012350 | | 5 5 1 7 | 11 6 1 1 | 11 46 | 3116 | -0.005159 | | 5 5 1 7 | 2 6 2 1 | 16 46 | 3121 | 0.004539 | | 5 5 1 7 | 2 7 1 1 | 2 47 | 3176 | -0.005313 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.016608 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.010516 | | 5 5 1 7 | 11 10 1 1 | 11 50 | 3392 | 0.011820 | | 5 5 1 7 | 12 11 2 1 | 26 51 | 3476 | 0.012137 | | 6 5 2 7 | 4 5 1 1 | 32 45 | 3068 | 0.010690 | | 6 5 2 7 | 1 12 1 1 | 29 52 | 3548 | -0.005197 | | 6 5 2 7 | 6 12 1 1 | 34 52 | 3553 | 0.005756 | | 6 5 2 7 | 7 12 1 1 | 35 52 | 3554 | -0.005197 | | 7 5 3 7 | 6 4 1 1 | 41 44 | 3008 | -0.011821 | | 7 5 3 7 | 7 6 1 1 | 42 46 | 3147 | -0.006917 | | 7 5 3 7 | 1 10 1 1 | 36 50 | 3417 | 0.008997 | | 7 5 3 7 | 6 10 1 1 | 41 50 | 3422 | -0.012964 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.016603 | | 1 5 5 7 | 3 4 1 1 | 45 44 | 3012 | -0.010512 | | 1 5 5 7 | 5 6 1 1 | 47 46 | 3152 | -0.006917 | | 1 5 5 7 | 2 9 1 1 | 44 49 | 3356 | 0.005318 | | 1 5 5 7 | 7 11 1 1 | 49 51 | 3499 | -0.004539 | | 1 5 5 7 | 8 11 1 1 | 50 51 | 3500 | 0.005159 | | 2 5 6 7 | 2 5 1 1 | 57 45 | 3093 | -0.012137 | | 2 5 6 7 | 1 9 1 1 | 56 49 | 3368 | 0.005417 | | 2 5 6 7 | 4 10 1 1 | 59 50 | 3440 | -0.010690 | | 3 5 7 7 | 3 6 1 1 | 65 46 | 3170 | -0.005313 | | 3 5 7 7 | 3 10 1 1 | 65 50 | 3446 | 0.012350 | | 4 8 7 5 | 3 2 1 1 | 54 22 | 4914 | 0.006482 | | 6 7 1 6 | 2 6 1 1 | 2 29 | 5240 | -0.004636 | | 5 7 2 6 | 12 4 1 1 | 26 27 | 5156 | -0.009424 | | 5 7 2 6 | 9 5 1 1 | 23 28 | 5207 | -0.004919 | | 5 7 2 6 | 12 5 1 1 | 26 28 | 5210 | -0.009844 | | 2 7 5 6 | 2 4 1 1 | 33 27 | 5163 | -0.009429 | | 6 6 1 7 | 1 6 1 1 | 1 36 | 5617 | 0.009844 | | 8 6 3 7 | 3 6 1 1 | 31 36 | 5647 | 0.004636 | | 4 6 7 7 | 1 5 1 1 | 52 35 | 5614 | 0.004919 | | 7 5 1 5 | 6 9 1 1 | 6 49 | 8322 | 0.009765 | | 7 5 1 5 | 7 9 1 1 | 7 49 | 8323 | -0.004606 | | 7 5 1 5 | 1 9 2 1 | 8 49 | 8324 | -0.009844 | | 7 5 1 5 | 3 9 2 1 | 10 49 | 8326 | -0.004887 | | 7 5 1 5 | 2 10 1 1 | 2 50 | 8372 | 0.005340 | | 7 5 1 5 | 7 11 1 1 | 7 51 | 8431 | 0.005152 | | 7 5 1 5 | 7 11 2 1 | 14 51 | 8438 | 0.004666 | | 5 5 3 5 | 2 9 1 1 | 19 49 | 8335 | -0.005678 | | 5 5 3 5 | 4 9 1 1 | 21 49 | 8337 | -0.007388 | | 5 5 3 5 | 9 9 1 1 | 26 49 | 8342 | -0.004622 | | 5 5 3 5 | 11 9 1 1 | 28 49 | 8344 | -0.007529 | | 3 5 5 5 | 1 1 1 1 | 32 41 | 7916 | -0.006482 | | 3 5 5 5 | 3 9 1 1 | 34 49 | 8350 | -0.006395 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.009431 | | 1 5 7 5 | 8 8 1 1 | 49 48 | 8311 | -0.004919 | | 1 5 7 5 | 6 9 1 1 | 47 49 | 8363 | 0.010823 | | 1 5 7 5 | 8 9 1 1 | 49 49 | 8365 | 0.008117 | | 1 5 7 5 | 9 9 1 1 | 50 49 | 8366 | -0.004636 | | 1 5 7 5 | 13 9 1 1 | 54 49 | 8370 | 0.009284 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.009428 | | 7 6 1 6 | 4 1 2 1 | 11 55 | 8651 | -0.004920 | | 7 6 1 6 | 2 2 2 1 | 9 56 | 8703 | -0.009285 | | 7 6 1 6 | 4 2 2 1 | 11 56 | 8705 | -0.005340 | | 7 6 1 6 | 5 2 2 1 | 12 56 | 8706 | -0.004636 | | 7 6 1 6 | 4 7 2 1 | 11 61 | 8975 | -0.004666 | | 8 6 2 6 | 2 2 1 1 | 16 56 | 8710 | -0.010824 | | 5 6 3 6 | 5 1 1 1 | 22 55 | 8662 | -0.009765 | | 5 6 3 6 | 6 1 1 1 | 23 55 | 8663 | 0.004606 | | 5 6 3 6 | 7 1 1 1 | 24 55 | 8664 | -0.009844 | | 5 6 3 6 | 9 1 1 1 | 26 55 | 8666 | 0.004887 | | 5 6 3 6 | 1 2 1 1 | 18 56 | 8712 | -0.008117 | | 5 6 3 6 | 1 7 1 1 | 18 61 | 8982 | -0.005152 | | 3 6 5 6 | 4 1 1 1 | 35 55 | 8675 | 0.004622 | | 3 6 5 6 | 6 1 1 1 | 37 55 | 8677 | 0.007529 | | 1 6 7 6 | 1 1 1 1 | 42 55 | 8682 | 0.005677 | | 1 6 7 6 | 3 1 1 1 | 44 55 | 8684 | 0.007388 | | 1 6 7 6 | 9 1 1 1 | 50 55 | 8690 | 0.006395 | | 6 4 3 3 | 3 3 1 1 | 16 30 | 10485 | 0.007853 | | 3 4 6 3 | 1 3 1 1 | 24 30 | 10493 | -0.010312 | | 2 4 7 3 | 5 3 1 1 | 35 30 | 10504 | 0.010312 | | 8 6 1 5 | 1 1 1 1 | 1 31 | 10507 | 0.006695 | | 7 6 2 5 | 5 1 1 1 | 11 31 | 10517 | -0.009324 | | 4 6 5 5 | 2 1 1 1 | 22 31 | 10528 | 0.009324 | | 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | 0.016590 | | 4 6 5 5 | 3 5 1 1 | 23 35 | 10677 | -0.010513 | | 3 6 6 5 | 6 4 1 1 | 29 34 | 10646 | -0.005319 | | 2 6 7 5 | 6 5 1 1 | 36 35 | 10690 | -0.005829 | | 8 5 1 6 | 1 3 1 1 | 1 40 | 10840 | 0.005756 | | 8 5 1 6 | 2 3 1 1 | 2 40 | 10841 | 0.005197 | | 8 5 1 6 | 3 11 2 1 | 6 48 | 11141 | 0.006856 | | 7 5 2 6 | 3 1 1 1 | 9 38 | 10774 | -0.006855 | | 7 5 2 6 | 7 3 1 1 | 13 40 | 10852 | -0.005197 | | 7 5 2 6 | 4 13 1 1 | 10 50 | 11219 | -0.005313 | | 4 5 5 6 | 1 1 1 1 | 21 38 | 10786 | 0.004539 | | 4 5 5 6 | 3 12 1 1 | 23 49 | 11195 | -0.006917 | | 4 5 5 6 | 1 13 1 1 | 21 50 | 11230 | 0.005313 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.016576 | | 3 5 6 6 | 6 11 1 1 | 29 48 | 11164 | 0.004539 | | 3 5 6 6 | 7 11 1 1 | 30 48 | 11165 | 0.005652 | | 2 5 7 6 | 3 1 1 1 | 33 38 | 10798 | -0.005652 | | 2 5 7 6 | 7 7 1 1 | 37 44 | 11024 | -0.005319 | | 2 5 7 6 | 1 8 1 1 | 31 45 | 11055 | -0.010511 | | 2 5 7 6 | 3 8 1 1 | 33 45 | 11057 | 0.005829 | | 2 5 7 6 | 4 12 1 1 | 34 49 | 11206 | 0.006917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.004522 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3643675806 9.9149462284 2 0.4696215459 12.7790523183 3 1.2500266524 34.0149555104 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.238953454780727 @@ 7 2 -194.133699489463908 @@ 7 3 -193.353294382972820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3190 % Double Excitation Contribution (+/-): 0.2135 % / 0.4676 % ||T1||/||T2|| : 12.0762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966484 | | 1 7 | 2 1 | 43 | | -0.231749 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022550 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027399 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.016505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1331 % Double Excitation Contribution (+/-): 0.2627 % / 0.6042 % ||T1||/||T2|| : 10.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.229699 | | 1 7 | 2 1 | 43 | | 0.966759 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029800 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033832 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.036558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5748 % Double Excitation Contribution (+/-): 0.1222 % / 0.3030 % ||T1||/||T2|| : 15.3036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 44 | | -0.682937 | | 3 5 | 1 1 | 32 | | -0.244481 | | 4 6 | 1 1 | 39 | | -0.682937 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 5 1 1 | 9 5 | (-) 285 | -0.003348 | | 5 3 1 1 | 14 5 1 1 | 14 5 | (-) 290 | -0.003348 | | 5 3 1 1 | 2 6 1 2 | 2 13 | (-) 830 | 0.002717 | | 1 3 5 1 | 12 2 1 1 | 54 2 | (-) 123 | 0.002903 | | 2 3 6 1 | 4 2 1 1 | 59 2 | (-) 128 | 0.002903 | | 3 3 7 1 | 4 5 1 2 | 66 12 | (-) 825 | 0.002717 | | 5 1 1 3 | 2 6 1 1 | 2 23 | (+) 1520 | -0.002622 | | 5 1 1 3 | 2 6 1 1 | 2 23 | (-) 1520 | -0.003402 | | 5 1 1 3 | 9 6 1 1 | 9 23 | (-) 1527 | -0.006617 | | 5 1 1 3 | 14 6 1 1 | 14 23 | (-) 1532 | -0.005162 | | 5 1 1 3 | 2 12 1 1 | 2 29 | (-) 1934 | 0.003181 | | 6 1 2 3 | 4 6 1 1 | 32 23 | (+) 1550 | 0.002935 | | 6 1 2 3 | 4 6 1 1 | 32 23 | (-) 1550 | 0.003189 | | 6 1 2 3 | 7 11 1 1 | 35 28 | (+) 1898 | -0.002619 | | 6 1 2 3 | 7 11 1 1 | 35 28 | (-) 1898 | -0.003394 | | 6 1 2 3 | 4 12 1 1 | 32 29 | (-) 1964 | 0.002751 | | 7 1 3 3 | 3 6 1 1 | 38 23 | (-) 1556 | 0.003236 | | 7 1 3 3 | 7 11 1 1 | 42 28 | (+) 1905 | -0.004411 | | 7 1 3 3 | 7 11 1 1 | 42 28 | (-) 1905 | -0.005165 | | 1 1 5 3 | 5 11 1 1 | 47 28 | (-) 1910 | -0.006620 | | 3 1 7 3 | 1 6 1 1 | 63 23 | (-) 1581 | 0.002725 | | 3 1 7 3 | 3 11 1 1 | 65 28 | (+) 1928 | 0.002722 | | 3 1 7 3 | 3 11 1 1 | 65 28 | (-) 1928 | 0.003229 | | 5 7 1 5 | 6 4 1 1 | 6 34 | (-) 2283 | -0.003391 | | 5 7 1 5 | 11 4 1 1 | 11 34 | (-) 2288 | -0.003391 | | 5 7 1 5 | 3 6 1 1 | 3 36 | (+) 2418 | -0.003311 | | 5 7 1 5 | 4 6 1 1 | 4 36 | (+) 2419 | 0.003859 | | 5 7 1 5 | 4 6 1 1 | 4 36 | (-) 2419 | -0.004183 | | 5 7 1 5 | 5 6 1 1 | 5 36 | (-) 2420 | 0.003860 | | 6 7 2 5 | 1 4 1 1 | 29 34 | (-) 2306 | 0.003560 | | 6 7 2 5 | 7 4 1 1 | 35 34 | (-) 2312 | 0.003560 | | 6 7 2 5 | 7 6 1 1 | 35 36 | (+) 2450 | 0.002643 | | 7 7 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | 0.003591 | | 1 7 5 5 | 3 5 1 1 | 45 35 | (-) 2391 | 0.004726 | | 1 7 5 5 | 6 5 1 1 | 48 35 | (+) 2394 | 0.004499 | | 1 7 5 5 | 7 5 1 1 | 49 35 | (+) 2395 | -0.002949 | | 2 7 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | 0.003109 | | 3 7 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 | | 3 7 7 5 | 6 5 1 1 | 68 35 | (-) 2414 | 0.004177 | | 5 5 1 7 | 11 4 1 1 | 11 44 | (-) 2978 | -0.003346 | | 5 5 1 7 | 3 5 1 1 | 3 45 | (-) 3039 | -0.004792 | | 5 5 1 7 | 8 5 1 1 | 8 45 | (+) 3044 | -0.004729 | | 5 5 1 7 | 8 5 1 1 | 8 45 | (-) 3044 | -0.004302 | | 5 5 1 7 | 12 5 2 1 | 26 45 | (-) 3062 | 0.004651 | | 5 5 1 7 | 11 6 1 1 | 11 46 | (-) 3116 | -0.002928 | | 5 5 1 7 | 2 6 2 1 | 16 46 | (+) 3121 | -0.003266 | | 5 5 1 7 | 2 7 1 1 | 2 47 | (+) 3176 | 0.004025 | | 5 5 1 7 | 5 10 1 1 | 5 50 | (-) 3386 | 0.004502 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.009671 | | 5 5 1 7 | 11 10 1 1 | 11 50 | (-) 3392 | 0.003376 | | 5 5 1 7 | 11 12 1 1 | 11 52 | (-) 3530 | 0.003339 | | 6 5 2 7 | 4 5 1 1 | 32 45 | (+) 3068 | 0.004946 | | 6 5 2 7 | 4 5 1 1 | 32 45 | (-) 3068 | 0.005094 | | 6 5 2 7 | 1 10 1 1 | 29 50 | (+) 3410 | -0.003251 | | 6 5 2 7 | 1 10 1 1 | 29 50 | (-) 3410 | -0.004815 | | 7 5 3 7 | 1 10 1 1 | 36 50 | (-) 3417 | -0.004242 | | 7 5 3 7 | 6 10 1 1 | 41 50 | (+) 3422 | -0.004235 | | 7 5 3 7 | 6 10 1 1 | 41 50 | (-) 3422 | -0.004732 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.008335 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.006016 | | 1 5 5 7 | 3 4 1 1 | 45 44 | (+) 3012 | 0.004645 | | 1 5 5 7 | 3 4 1 1 | 45 44 | (-) 3012 | -0.005157 | | 1 5 5 7 | 5 6 1 1 | 47 46 | (+) 3152 | 0.002611 | | 1 5 5 7 | 5 6 1 1 | 47 46 | (-) 3152 | -0.003340 | | 1 5 5 7 | 8 11 1 1 | 50 51 | (-) 3500 | -0.002871 | | 2 5 6 7 | 7 5 1 1 | 62 45 | (+) 3098 | 0.004197 | | 2 5 6 7 | 4 10 1 1 | 59 50 | (-) 3440 | 0.005151 | | 3 5 7 7 | 3 4 1 1 | 65 44 | (-) 3032 | -0.004813 | | 3 5 7 7 | 3 10 1 1 | 65 50 | (-) 3446 | 0.004708 | | 6 3 1 2 | 5 7 2 1 | 12 13 | (+) 4386 | -0.002727 | | 4 8 7 5 | 3 2 1 1 | 54 22 | (-) 4914 | -0.003158 | | 5 7 2 6 | 12 5 1 1 | 26 28 | (-) 5210 | 0.004743 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (-) 5163 | -0.004436 | | 4 7 7 6 | 2 5 1 1 | 53 28 | (+) 5237 | 0.003066 | | 4 7 7 6 | 2 5 1 1 | 53 28 | (-) 5237 | 0.002840 | | 6 6 1 7 | 5 6 1 1 | 5 36 | (+) 5621 | 0.004730 | | 6 6 1 7 | 6 6 1 1 | 6 36 | (+) 5622 | -0.004199 | | 5 6 2 7 | 7 6 1 1 | 21 36 | (-) 5637 | 0.002879 | | 5 2 3 2 | 1 1 1 1 | 18 27 | (+) 7146 | -0.002930 | | 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.005218 | | 1 3 7 3 | 2 7 1 1 | 43 40 | (-) 7873 | 0.003116 | | 1 3 7 3 | 3 7 1 1 | 44 40 | (-) 7874 | -0.002884 | | 7 5 1 5 | 3 1 1 1 | 3 41 | (+) 7887 | -0.005453 | | 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.007539 | | 7 5 1 5 | 3 1 2 1 | 10 41 | (+) 7894 | -0.004767 | | 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.008095 | | 7 5 1 5 | 6 9 1 1 | 6 49 | (+) 8322 | -0.002931 | | 7 5 1 5 | 6 9 1 1 | 6 49 | (-) 8322 | 0.004588 | | 7 5 1 5 | 1 9 2 1 | 8 49 | (-) 8324 | -0.004743 | | 5 5 3 5 | 2 9 1 1 | 19 49 | (-) 8335 | -0.002684 | | 5 5 3 5 | 3 9 1 1 | 20 49 | (+) 8336 | 0.004234 | | 5 5 3 5 | 4 9 1 1 | 21 49 | (-) 8337 | -0.003531 | | 5 5 3 5 | 9 9 1 1 | 26 49 | (-) 8342 | -0.003400 | | 5 5 3 5 | 11 9 1 1 | 28 49 | (-) 8344 | -0.003676 | | 5 5 3 5 | 12 9 1 1 | 29 49 | (+) 8345 | -0.002611 | | 3 5 5 5 | 1 1 1 1 | 32 41 | (-) 7916 | -0.003158 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.005448 | | 1 5 7 5 | 6 9 1 1 | 47 49 | (-) 8363 | 0.008081 | | 1 5 7 5 | 13 9 1 1 | 54 49 | (+) 8370 | -0.003066 | | 1 5 7 5 | 13 9 1 1 | 54 49 | (-) 8370 | 0.004516 | | 7 6 1 6 | 2 2 2 1 | 9 56 | (-) 8703 | 0.004477 | | 8 6 2 6 | 2 2 1 1 | 16 56 | (-) 8710 | 0.008120 | | 5 6 3 6 | 5 1 1 1 | 22 55 | (+) 8662 | -0.002931 | | 5 6 3 6 | 5 1 1 1 | 22 55 | (-) 8662 | 0.004588 | | 3 6 5 6 | 6 1 1 1 | 37 55 | (-) 8677 | -0.003623 | | 1 6 7 6 | 1 1 1 1 | 42 55 | (-) 8682 | -0.003852 | | 1 6 7 6 | 3 1 1 1 | 44 55 | (-) 8684 | -0.003584 | | 6 1 3 2 | 3 6 1 1 | 16 20 | (+) 10115 | 0.004411 | | 6 4 3 3 | 3 3 1 1 | 16 30 | (-) 10485 | 0.003591 | | 4 4 5 3 | 2 3 1 1 | 22 30 | (+) 10491 | 0.004499 | | 4 4 5 3 | 3 3 1 1 | 23 30 | (+) 10492 | -0.002949 | | 3 4 6 3 | 1 3 1 1 | 24 30 | (+) 10493 | 0.005411 | | 3 4 6 3 | 1 3 1 1 | 24 30 | (-) 10493 | -0.004726 | | 3 4 6 3 | 2 3 1 1 | 25 30 | (+) 10494 | -0.002643 | | 8 6 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 | | 7 6 2 5 | 3 1 1 1 | 9 31 | (+) 10515 | -0.003311 | | 7 6 2 5 | 4 1 1 1 | 10 31 | (+) 10516 | 0.003859 | | 7 6 2 5 | 4 1 1 1 | 10 31 | (-) 10516 | -0.004183 | | 7 6 2 5 | 5 1 1 1 | 11 31 | (-) 10517 | -0.004177 | | 6 6 3 5 | 3 7 1 1 | 16 37 | (+) 10744 | -0.004946 | | 4 6 5 5 | 2 1 1 1 | 22 31 | (-) 10528 | 0.003860 | | 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.010807 | | 3 6 6 5 | 7 4 1 1 | 30 34 | (+) 10647 | 0.003321 | | 8 5 1 6 | 3 11 2 1 | 6 48 | (-) 11141 | -0.002964 | | 7 5 2 6 | 3 1 1 1 | 9 38 | (-) 10774 | -0.002927 | | 7 5 2 6 | 7 3 1 1 | 13 40 | (+) 10852 | 0.004025 | | 3 5 6 6 | 3 2 1 1 | 26 39 | (-) 10828 | -0.003340 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.007152 | | 3 5 6 6 | 7 11 1 1 | 30 48 | (-) 11165 | -0.002638 | | 2 5 7 6 | 7 7 1 1 | 37 44 | (-) 11024 | 0.002788 | | 2 5 7 6 | 1 8 1 1 | 31 45 | (-) 11055 | 0.005313 | | 2 5 7 6 | 3 8 1 1 | 33 45 | (-) 11057 | -0.002982 | | 2 5 7 6 | 4 12 1 1 | 34 49 | (-) 11206 | -0.003339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.002608 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3294980998 8.9660993896 2 0.3346366451 9.1059263205 3 1.5244301925 41.4818556707 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.273822935565988 @@ 8 2 -194.268684390249405 @@ 8 3 -193.078890842799950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8147 % Double Excitation Contribution : 2.1853 % ||T1||/||T2|| : 6.6903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.698834 | | 3 6 | 1 1 | 24 | | 0.698848 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050032 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047025 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047025 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9159 % Double Excitation Contribution : 2.0841 % ||T1||/||T2|| : 6.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.699152 | | 3 6 | 1 1 | 24 | | -0.699141 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.050154 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043698 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043699 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.003561 | | 2 7 | 2 1 | 32 | | -0.006366 | | 2 7 | 3 1 | 33 | | 0.003706 | | 3 6 | 1 1 | 24 | | 0.008152 | | 3 6 | 2 1 | 25 | | -0.004074 | | 3 6 | 3 1 | 26 | | 0.006033 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.999900 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002746 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3133836057 8.5276017003 2 0.3364186662 9.1544175823 3 1.5244467922 41.4823073689 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.289937429627258 @@ 8 2 -194.266902369114064 @@ 8 3 -193.078874243194917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.1852 % / 0.4714 % ||T1||/||T2|| : 12.3002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703980 | | 3 6 | 1 1 | 24 | | 0.703980 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023170 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021661 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021661 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2840 % Double Excitation Contribution (+/-): 0.1966 % / 0.5193 % ||T1||/||T2|| : 11.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.704030 | | 3 6 | 1 1 | 24 | | 0.704030 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023554 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023760 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023760 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016923 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0029 % Double Excitation Contribution (+/-): 99.9971 % / 0.0001 % ||T1||/||T2|| : 0.0054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.003067 | | 2 7 | 2 1 | 32 | | -0.001520 | | 2 7 | 3 1 | 33 | | -0.001543 | | 3 6 | 1 1 | 24 | | 0.003067 | | 3 6 | 2 1 | 25 | | 0.001520 | | 3 6 | 3 1 | 26 | | 0.001543 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999985 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001074 Printed all double excitations greater than 0.199997 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -194.6033210353469372 Iter. 1: Coupled cluster CCSD energy : -194.5976322515110724 Iter. 2: Coupled cluster CCSD energy : -194.6023754878009129 Iter. 3: Coupled cluster CCSD energy : -194.6027133995794713 Iter. 4: Coupled cluster CCSD energy : -194.6026440349444044 Iter. 5: Coupled cluster CCSD energy : -194.6026433144594421 Iter. 6: Coupled cluster CCSD energy : -194.6026415175963962 Iter. 7: Coupled cluster CCSD energy : -194.6026410185985185 Iter. 8: Coupled cluster CCSD energy : -194.6026409079351822 Iter. 9: Coupled cluster CCSD energy : -194.6026409094155838 CCSD energy converged to within 0.10D-07 is -194.602640909416 Final 2-norm of the CC vector function: 4.41294268D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6033210353 Total CCSD energy: -194.6026409094 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7707628790 20.9735248351 2 0.8711007602 23.7038574714 3 0.9078492270 24.7038341214 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.831878030420910 @@ 1 2 -193.731540149216585 @@ 1 3 -193.694791682386580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7348 % Double Excitation Contribution : 3.2652 % ||T1||/||T2|| : 5.4429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.694737 | | 7 7 | 1 1 | 62 | | -0.694737 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043617 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043617 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.087637 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.087637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1522 % Double Excitation Contribution : 95.8478 % ||T1||/||T2|| : 0.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.140566 | | 7 7 | 1 1 | 62 | | -0.140566 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.415726 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.415726 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.709262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.040754 Printed all double excitations greater than 0.195804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7680 % Double Excitation Contribution : 97.2320 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.117488 | | 7 7 | 1 1 | 62 | | -0.117488 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.478435 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.478435 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.344308 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.267485 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.344308 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.267485 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.220528 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.220528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.033274 Printed all double excitations greater than 0.197213 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7051207738 19.1873122901 2 0.7395650793 20.1245895201 3 0.8959883482 24.3810831908 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.897520135621107 @@ 1 2 -193.863075830153292 @@ 1 3 -193.706652561203668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4698 % Double Excitation Contribution (+/-): 0.3285 % / 0.2017 % ||T1||/||T2|| : 13.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.699077 | | 7 7 | 1 1 | 62 | | 0.699077 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028491 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.034629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1861 % Double Excitation Contribution (+/-): 0.1224 % / 0.6915 % ||T1||/||T2|| : 11.0390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.702807 | | 7 7 | 1 1 | 62 | | -0.702807 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.034141 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.051171 | | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | 0.020468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2918 % Double Excitation Contribution (+/-): 0.0048 % / 99.7034 % ||T1||/||T2|| : 0.0541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.037122 | | 7 7 | 1 1 | 62 | | -0.037122 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.986163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.010804 Printed all double excitations greater than 0.199708 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3385435260 9.2122379590 2 0.9427934581 25.6547150181 3 1.0400970257 28.3024797824 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.264097383370256 @@ 2 2 -193.659847451348554 @@ 2 3 -193.562543883699448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution : 3.1635 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.982201 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043142 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.098545 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution : 99.9913 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.002858 | | 2 1 | 1 2 | 8 | | -0.007946 | | 5 6 | 3 1 | 40 | | -0.002798 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.334703 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.378332 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205696 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.776963 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.254317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6737 % Double Excitation Contribution : 98.3263 % ||T1||/||T2|| : 0.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.026064 | | 5 6 | 2 1 | 39 | | 0.123870 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.707658 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408453 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.256765 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.308754 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.299012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.025874 Printed all double excitations greater than 0.198319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194969707 8.6939548243 2 0.8884594627 24.1762117946 3 0.9194944003 25.0207154067 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.283143938692717 @@ 2 2 -193.714181446710313 @@ 2 3 -193.683146509070667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.2349 % / 0.6746 % ||T1||/||T2|| : 10.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.991550 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042863 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029471 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0135 % Double Excitation Contribution (+/-): 43.5240 % / 56.4625 % ||T1||/||T2|| : 0.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.008467 | | 1 2 | 2 1 | 16 | | -0.002895 | | 2 1 | 1 2 | 8 | | 0.006759 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537009 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.612629 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.229551 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.228424 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.384775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.002325 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0006 % Double Excitation Contribution (+/-): 0.0198 % / 99.9796 % ||T1||/||T2|| : 0.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.000522 | | 4 3 | 1 1 | 28 | | 0.000523 | | 5 6 | 4 1 | 41 | | 0.001523 | | 8 7 | 1 1 | 52 | | 0.001522 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.468674 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.468673 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.468674 | | 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.468674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.000477 Printed all double excitations greater than 0.199999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3385435259 9.2122379556 2 0.9427934582 25.6547150206 3 1.0400970255 28.3024797776 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.264097383495454 @@ 3 2 -193.659847451257292 @@ 3 3 -193.562543883875634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution : 3.1635 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.982201 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043142 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073951 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.098545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution : 99.9913 % ||T1||/||T2|| : 0.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.002858 | | 3 1 | 1 2 | 8 | | -0.007946 | | 5 7 | 3 1 | 43 | | -0.002798 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.378311 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.334682 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205701 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.776984 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.254312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6737 % Double Excitation Contribution : 98.3263 % ||T1||/||T2|| : 0.1305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.026064 | | 5 7 | 2 1 | 42 | | 0.123870 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408443 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.707668 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.256768 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.308744 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.299009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.025874 Printed all double excitations greater than 0.198319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194970236 8.6939562619 2 0.8884594698 24.1762119874 3 0.9380762916 25.5263543884 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.283143885858891 @@ 3 2 -193.714181439626969 @@ 3 3 -193.664564617837812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0905 % Double Excitation Contribution (+/-): 0.2349 % / 0.6746 % ||T1||/||T2|| : 10.4380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.991550 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038082 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042863 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199088 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0135 % Double Excitation Contribution (+/-): 43.5240 % / 56.4625 % ||T1||/||T2|| : 0.0116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.008469 | | 1 3 | 2 1 | 19 | | -0.002894 | | 3 1 | 1 2 | 8 | | 0.006760 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.229688 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.536871 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.612629 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.384912 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.228423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.002325 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5156 % Double Excitation Contribution (+/-): 54.7816 % / 44.7029 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.017138 | | 5 7 | 1 1 | 41 | | -0.025440 | | 5 7 | 2 1 | 42 | | -0.062849 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.512502 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.683119 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.321956 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.268970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.014360 Printed all double excitations greater than 0.199484 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7652908625 20.8246236912 2 0.7707628950 20.9735252705 3 0.9078489616 24.7038268996 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.837350046940315 @@ 4 2 -193.831878014420369 @@ 4 3 -193.694791947784637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5784 % Double Excitation Contribution : 3.4216 % ||T1||/||T2|| : 5.3128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.693929 | | 7 6 | 1 1 | 24 | | 0.693929 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039529 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039529 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039529 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039529 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063781 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063781 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063781 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196549 Printed all double excitations greater than 0.036995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7744 % Double Excitation Contribution : 5.2256 % ||T1||/||T2|| : 4.2587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.687661 | | 7 6 | 1 1 | 24 | | 0.687661 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049525 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.049525 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.073786 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.099703 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.099703 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.073786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5343 % Double Excitation Contribution : 98.4657 % ||T1||/||T2|| : 0.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.087472 | | 7 6 | 1 1 | 24 | | 0.087472 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.512693 | | 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | -0.199154 | | 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | -0.199154 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.520403 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.520403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.024774 Printed all double excitations greater than 0.198460 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7395650875 20.1245897449 2 0.7637306351 20.7821677436 3 0.8721053558 23.7311939071 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.863075821892352 @@ 4 2 -193.838910274353339 @@ 4 3 -193.730535553658598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1224 % / 0.6916 % ||T1||/||T2|| : 11.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.702807 | | 7 6 | 1 1 | 24 | | 0.702807 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020371 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020371 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.035819 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.035819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6896 % Double Excitation Contribution (+/-): 0.1252 % / 1.1852 % ||T1||/||T2|| : 8.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.701517 | | 7 6 | 1 1 | 24 | | -0.701517 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025803 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025803 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.054941 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7259 % Double Excitation Contribution (+/-): 0.1346 % / 95.1395 % ||T1||/||T2|| : 0.2227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.153485 | | 7 6 | 1 1 | 24 | | -0.153485 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.536626 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.204919 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.204919 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.516862 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.516862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.043478 Printed all double excitations greater than 0.195217 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3292319832 8.9588579885 2 0.3647609411 9.9256501121 3 1.0423929299 28.3649545143 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.273408926237181 @@ 5 2 -194.237879968349489 @@ 5 3 -193.560247979477936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4286 % Double Excitation Contribution : 2.5714 % ||T1||/||T2|| : 6.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.697430 | | 3 7 | 1 1 | 63 | | -0.697430 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033245 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073420 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033244 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.073420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1920 % Double Excitation Contribution : 2.8080 % ||T1||/||T2|| : 5.8833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.696120 | | 3 7 | 1 1 | 63 | | 0.696120 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.048833 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072131 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.048833 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3060 % Double Excitation Contribution : 99.6940 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.047265 | | 1 5 | 2 1 | 44 | | -0.012577 | | 5 1 | 1 2 | 15 | | 0.023951 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.579206 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365441 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.579235 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.365460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.011063 Printed all double excitations greater than 0.199694 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857404608 7.7753934644 2 0.3136030104 8.5335720041 3 0.9823707661 26.7316683537 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.316900448568617 @@ 5 2 -194.289037899062606 @@ 5 3 -193.620270143288593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.1800 % / 0.4151 % ||T1||/||T2|| : 12.9237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702556 | | 3 7 | 1 1 | 63 | | 0.702559 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020030 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016994 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022867 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016995 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022865 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1404 % / 0.5265 % ||T1||/||T2|| : 12.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.703902 | | 3 7 | 1 1 | 63 | | -0.703899 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026243 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022957 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026242 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0028 % Double Excitation Contribution (+/-): 0.0619 % / 99.9353 % ||T1||/||T2|| : 0.0053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.003558 | | 3 7 | 1 1 | 63 | | -0.003559 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.685534 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.685535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.001060 Printed all double excitations greater than 0.199997 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913315757 10.6486738602 2 0.4789303655 13.0323581859 3 0.9381174619 25.5274746907 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.211309333701792 @@ 6 2 -194.123710543899591 @@ 6 3 -193.664523447483759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4542 % Double Excitation Contribution : 2.5458 % ||T1||/||T2|| : 6.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.939538 | | 1 6 | 2 1 | 40 | | -0.298554 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.032185 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.074457 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.052004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8159 % Double Excitation Contribution : 3.1841 % ||T1||/||T2|| : 5.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.293065 | | 1 6 | 2 1 | 40 | | 0.937574 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044617 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052887 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087918 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.064403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1536 % Double Excitation Contribution : 99.8464 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.029188 | | 1 6 | 2 1 | 40 | | 0.014840 | | 2 5 | 1 1 | 32 | | 0.018716 | | 5 2 | 1 1 | 15 | | -0.008258 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.707171 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.647413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.007839 Printed all double excitations greater than 0.199846 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3645691081 9.9204300719 2 0.4708569336 12.8126689287 3 0.9150380486 24.8994519082 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.238071801304699 @@ 6 2 -194.131783975795457 @@ 6 3 -193.687602860777730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2979 % Double Excitation Contribution (+/-): 0.1769 % / 0.5253 % ||T1||/||T2|| : 11.8920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966331 | | 1 6 | 2 1 | 40 | | -0.231521 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.033112 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020010 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1016 % Double Excitation Contribution (+/-): 0.2193 % / 0.6792 % ||T1||/||T2|| : 10.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.228677 | | 1 6 | 2 1 | 40 | | 0.966668 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023276 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.020059 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.038654 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.025033 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033606 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.019283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1399 % Double Excitation Contribution (+/-): 11.9800 % / 87.8800 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.024844 | | 2 5 | 1 1 | 32 | | 0.023922 | | 5 2 | 1 1 | 15 | | 0.010520 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.499782 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.338405 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.740914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.007481 Printed all double excitations greater than 0.199860 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913316264 10.6486752386 2 0.4789303387 13.0323574549 3 0.9381172379 25.5274685936 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.211309283047257 @@ 7 2 -194.123710570763194 @@ 7 3 -193.664523671546533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4542 % Double Excitation Contribution : 2.5458 % ||T1||/||T2|| : 6.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.939538 | | 1 7 | 2 1 | 43 | | -0.298554 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.032185 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.052004 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.074457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8159 % Double Excitation Contribution : 3.1841 % ||T1||/||T2|| : 5.5142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.293066 | | 1 7 | 2 1 | 43 | | 0.937574 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052887 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044617 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.064405 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196790 Printed all double excitations greater than 0.035688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1536 % Double Excitation Contribution : 99.8464 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.029188 | | 1 7 | 2 1 | 43 | | 0.014839 | | 3 5 | 1 1 | 32 | | 0.018720 | | 5 3 | 1 1 | 18 | | -0.008261 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.707168 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.647417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.007839 Printed all double excitations greater than 0.199846 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3645691090 9.9204300964 2 0.4708569341 12.8126689423 3 0.9150380498 24.8994519397 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.238071800403048 @@ 7 2 -194.131783975293899 @@ 7 3 -193.687602859619460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2979 % Double Excitation Contribution (+/-): 0.1769 % / 0.5253 % ||T1||/||T2|| : 11.8920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966331 | | 1 7 | 2 1 | 43 | | -0.231521 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020010 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027745 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.033112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.016759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1016 % Double Excitation Contribution (+/-): 0.2193 % / 0.6792 % ||T1||/||T2|| : 10.5027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.228677 | | 1 7 | 2 1 | 43 | | 0.966668 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.020059 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.019283 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023276 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.025033 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033606 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.038654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1399 % Double Excitation Contribution (+/-): 11.9800 % / 87.8801 % ||T1||/||T2|| : 0.0374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.024844 | | 3 5 | 1 1 | 32 | | 0.023923 | | 5 3 | 1 1 | 18 | | 0.010520 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.499829 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.338405 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.740867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.007481 Printed all double excitations greater than 0.199860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3292320080 8.9588586632 2 0.3344530353 9.1009300451 3 1.0092398161 27.4628123962 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.273408901440490 @@ 8 2 -194.268187874066115 @@ 8 3 -193.593401093305204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4286 % Double Excitation Contribution : 2.5714 % ||T1||/||T2|| : 6.1554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697460 | | 3 6 | 1 1 | 24 | | 0.697400 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057898 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.048761 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.048767 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6011 % Double Excitation Contribution : 2.3989 % ||T1||/||T2|| : 6.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.697986 | | 3 6 | 1 1 | 24 | | -0.697981 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.057957 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044886 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044885 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0083 % Double Excitation Contribution : 99.9917 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.006166 | | 3 6 | 1 1 | 24 | | 0.006167 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.681783 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.681779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3136028502 8.5335676462 2 0.3366917178 9.1618476941 3 0.9698861066 26.3919434858 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.289038059212686 @@ 8 2 -194.265949191588419 @@ 8 3 -193.632754802843351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1404 % / 0.5266 % ||T1||/||T2|| : 12.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703901 | | 3 6 | 1 1 | 24 | | 0.703901 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025985 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023216 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023216 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2681 % Double Excitation Contribution (+/-): 0.1515 % / 0.5804 % ||T1||/||T2|| : 11.6461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.703937 | | 3 6 | 1 1 | 24 | | 0.703937 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025887 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024916 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024916 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution (+/-): 45.9883 % / 53.9837 % ||T1||/||T2|| : 0.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.009908 | | 2 7 | 2 1 | 32 | | 0.003862 | | 2 7 | 3 1 | 33 | | -0.004492 | | 3 6 | 1 1 | 24 | | 0.009908 | | 3 6 | 2 1 | 25 | | -0.003862 | | 3 6 | 3 1 | 26 | | 0.004492 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.664741 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.432376 | | 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.262087 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.432376 | | 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.262087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.003350 Printed all double excitations greater than 0.199972 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -194.6026409094155838 Iter. 1: Coupled cluster CC3 energy : -194.6119038864566448 Iter. 2: Coupled cluster CC3 energy : -194.6116883293950934 Iter. 3: Coupled cluster CC3 energy : -194.6118626810167598 Iter. 4: Coupled cluster CC3 energy : -194.6118899434743241 Iter. 5: Coupled cluster CC3 energy : -194.6118776114863920 Iter. 6: Coupled cluster CC3 energy : -194.6118786534563867 Iter. 7: Coupled cluster CC3 energy : -194.6118787134977026 Iter. 8: Coupled cluster CC3 energy : -194.6118786583468250 Iter. 9: Coupled cluster CC3 energy : -194.6118786679782602 CC3 energy converged to within 0.10D-07 is -194.611878667978 Final 2-norm of the CC vector function: 2.36333967D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6026409094 Total CC3 energy: -194.6118786680 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.907849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6863767500 18.6772614564 2 0.7139900878 19.4286586017 3 0.7679351041 20.8965771668 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.925501918001856 @@ 1 2 -193.897888580159787 @@ 1 3 -193.843943563847034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1053 % Double Excitation Contribution : 99.8947 % ||T1||/||T2|| : 0.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.022184 | | 7 7 | 1 1 | 62 | | -0.022184 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.362982 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.362982 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.817684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.006489 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0611 % Double Excitation Contribution : 83.9389 % ||T1||/||T2|| : 0.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.282890 | | 7 7 | 1 1 | 62 | | 0.282890 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.465332 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.465332 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.297474 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.238503 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.297474 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.238503 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.211875 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.211875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.080153 Printed all double excitations greater than 0.183236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6674 % Double Excitation Contribution : 97.3326 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.033371 | | 6 6 | 1 1 | 55 | | -0.111578 | | 7 7 | 1 1 | 62 | | -0.111578 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.374239 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.431737 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.374239 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.319899 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.240049 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.319899 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.240049 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.251571 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.251571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.032664 Printed all double excitations greater than 0.197315 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= 0.767935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693610 18.874082 2 0.720117 19.595385 3 0.774792 21.083156 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= 0.774792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693287 18.865311 2 0.719835 19.587713 3 0.774723 21.081288 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -193.837155563630603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1239 % Double Excitation Contribution : 99.8761 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.024120 | | 7 7 | 1 1 | 62 | | -0.024121 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.366934 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.366934 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.813252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.007040 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8764 % Double Excitation Contribution : 81.1236 % ||T1||/||T2|| : 0.4824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.306706 | | 7 7 | 1 1 | 62 | | 0.306706 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.459687 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.459687 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.289963 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.234521 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.289963 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234521 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.205881 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.205881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.086894 Printed all double excitations greater than 0.180137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6799 % Double Excitation Contribution : 15.3201 % ||T1||/||T2|| : 2.3510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.650036 | | 7 7 | 1 1 | 62 | | -0.650036 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.184428 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.094873 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.184429 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.094874 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.155085 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.155085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.184043 Printed all double excitations greater than 0.078282 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= 0.719835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695932 18.937265 2 0.722057 19.648182 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= 0.722057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.695833 18.934587 2 0.721980 19.646067 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.889898956660176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1305 % Double Excitation Contribution : 99.8695 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.024767 | | 7 7 | 1 1 | 62 | | -0.024767 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368142 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368142 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.007224 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1459 % Double Excitation Contribution : 79.8541 % ||T1||/||T2|| : 0.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.316862 | | 7 7 | 1 1 | 62 | | 0.316862 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.457035 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.457035 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.286579 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.232622 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.286579 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.232622 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.203323 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.203323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.089768 Printed all double excitations greater than 0.178722 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.695833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697058 18.967921 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697005 18.966469 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.914873735100883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1338 % Double Excitation Contribution : 99.8662 % ||T1||/||T2|| : 0.0366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.025092 | | 7 7 | 1 1 | 62 | | -0.025092 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368743 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368743 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.007317 Printed all double excitations greater than 0.199866 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.895988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6920497524 18.8316317045 2 0.7033196461 19.1383011124 3 0.7210648654 19.6211730918 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.919828915594422 @@ 1 2 -193.908559021879512 @@ 1 3 -193.890813802612229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1495 % Double Excitation Contribution (+/-): 23.6509 % / 0.1996 % ||T1||/||T2|| : 1.7868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.611731 | | 7 7 | 1 1 | 62 | | 0.611731 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.483018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.174527 Printed all double excitations greater than 0.097674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0644 % Double Excitation Contribution (+/-): 0.0273 % / 86.9082 % ||T1||/||T2|| : 0.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.255210 | | 7 7 | 1 1 | 62 | | 0.255210 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.917054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.072289 Printed all double excitations greater than 0.186479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6281 % Double Excitation Contribution (+/-): 18.1568 % / 0.2151 % ||T1||/||T2|| : 2.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.633460 | | 7 7 | 1 1 | 62 | | 0.633460 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.420643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.180697 Printed all double excitations greater than 0.085725 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696811 18.961201 2 0.711748 19.367646 3 0.726633 19.772703 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696698 18.958109 2 0.711499 19.360872 3 0.726440 19.767447 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.726440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696702 18.958218 2 0.711506 19.361074 3 0.726447 19.767629 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -193.885431657118858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3154 % Double Excitation Contribution (+/-): 13.4774 % / 0.2072 % ||T1||/||T2|| : 2.5115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.651298 | | 7 7 | 1 1 | 62 | | 0.651298 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.363409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.185812 Printed all double excitations greater than 0.073985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6726 % Double Excitation Contribution (+/-): 0.0390 % / 79.2883 % ||T1||/||T2|| : 0.5105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.320998 | | 7 7 | 1 1 | 62 | | 0.320998 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.872935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.090934 Printed all double excitations greater than 0.178132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6843 % Double Excitation Contribution (+/-): 31.1072 % / 0.2085 % ||T1||/||T2|| : 1.4810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.581081 | | 7 7 | 1 1 | 62 | | 0.581081 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.552531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.165752 Printed all double excitations greater than 0.111921 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= 0.711506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697005 18.966468 2 0.712171 19.379165 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= 0.712171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697000 18.966346 2 0.712146 19.378485 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.899732411985553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9441 % Double Excitation Contribution (+/-): 12.8483 % / 0.2076 % ||T1||/||T2|| : 2.5806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.653663 | | 7 7 | 1 1 | 62 | | 0.653663 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.354687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.186488 Printed all double excitations greater than 0.072266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5156 % Double Excitation Contribution (+/-): 0.0403 % / 78.4441 % ||T1||/||T2|| : 0.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.327475 | | 7 7 | 1 1 | 62 | | 0.327475 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.868001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.092770 Printed all double excitations greater than 0.177183 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697286 18.974130 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697285 18.974081 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.914594012175598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5198 % Double Excitation Contribution (+/-): 12.2721 % / 0.2081 % ||T1||/||T2|| : 2.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.655826 | | 7 7 | 1 1 | 62 | | 0.655826 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.346505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.187104 Printed all double excitations greater than 0.070655 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409941303 9.2789222938 2 0.7285507260 19.8248737229 3 0.8403569275 22.8672752276 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.270884537646310 @@ 2 2 -193.883327941930872 @@ 2 3 -193.771521740482200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975762 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.049131 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.117530 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.091765 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.045011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.003742 | | 5 6 | 1 1 | 38 | | 0.013252 | | 5 6 | 2 1 | 39 | | 0.006684 | | 5 6 | 3 1 | 40 | | -0.003563 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.224753 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.483281 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.212707 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.767708 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.246567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4932 % Double Excitation Contribution : 99.5068 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.031339 | | 5 6 | 2 1 | 39 | | 0.060752 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.626272 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.365019 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.285923 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.392231 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.399513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.014045 Printed all double excitations greater than 0.199506 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= 0.840357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340544 9.266666 2 0.740758 20.157054 3 0.851646 23.174461 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= 0.851646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340565 9.267257 2 0.740117 20.139612 3 0.851053 23.158338 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= 0.851053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340564 9.267213 2 0.740150 20.140515 3 0.851084 23.159170 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -193.760794796974238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6924 % Double Excitation Contribution : 4.3076 % ||T1||/||T2|| : 4.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.976264 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048759 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.116238 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.090432 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0216 % Double Excitation Contribution : 99.9784 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.003905 | | 5 6 | 1 1 | 38 | | 0.011944 | | 5 6 | 2 1 | 39 | | 0.006352 | | 5 6 | 3 1 | 40 | | -0.003500 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.232816 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.474984 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213430 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.768902 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.249043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.002942 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5195 % Double Excitation Contribution : 99.4805 % ||T1||/||T2|| : 0.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.031272 | | 5 6 | 2 1 | 39 | | 0.062808 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.634346 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.371703 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.282818 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.388062 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.388039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.014415 Printed all double excitations greater than 0.199480 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= 0.740150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340348 9.261330 2 0.746225 20.305824 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= 0.746225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340363 9.261736 2 0.745906 20.297140 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= 0.745906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340362 9.261714 2 0.745923 20.297584 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -193.865956150528405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7416 % Double Excitation Contribution : 4.2584 % ||T1||/||T2|| : 4.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.976520 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048555 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.115559 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.089750 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.003990 | | 5 6 | 1 1 | 38 | | 0.011341 | | 5 6 | 2 1 | 39 | | 0.006201 | | 5 6 | 3 1 | 40 | | -0.003470 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.236736 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.470995 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213698 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.769431 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.250167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.002835 Printed all double excitations greater than 0.199980 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339726 9.244410 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339725 9.244377 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.272154058284457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8851 % Double Excitation Contribution : 4.1149 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.977264 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.047947 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.113554 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.087721 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.041897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.919494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3226658531 8.7801844998 2 0.6989534859 19.0194918496 3 0.7313255577 19.9003807341 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.289212814891755 @@ 2 2 -193.912925182082233 @@ 2 3 -193.880553110241749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7339 % Double Excitation Contribution (+/-): 0.3327 % / 0.9334 % ||T1||/||T2|| : 8.8309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.989632 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.051561 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.037107 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.046581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0230 % Double Excitation Contribution (+/-): 64.1366 % / 35.8404 % ||T1||/||T2|| : 0.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.005532 | | 2 1 | 1 2 | 8 | | 0.004299 | | 5 6 | 1 1 | 38 | | 0.011140 | | 5 6 | 2 1 | 39 | | 0.006884 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.412655 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.751584 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.202632 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.263489 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.311250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.003030 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0006 % Double Excitation Contribution (+/-): 0.0151 % / 99.9843 % ||T1||/||T2|| : 0.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 41 | | 0.001597 | | 8 7 | 1 1 | 52 | | 0.001597 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472371 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472371 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472371 | | 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.000479 Printed all double excitations greater than 0.199999 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= 0.731326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322233 8.768410 2 0.708312 19.274146 3 0.740279 20.144013 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= 0.740279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322270 8.769424 2 0.707894 19.262776 3 0.739878 20.133100 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= 0.739878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322269 8.769378 2 0.707913 19.263286 3 0.739896 20.133590 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -193.871982822570175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7607 % Double Excitation Contribution (+/-): 0.3249 % / 0.9144 % ||T1||/||T2|| : 8.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.989775 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050971 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036521 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0205 % Double Excitation Contribution (+/-): 62.4939 % / 37.4856 % ||T1||/||T2|| : 0.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.005715 | | 2 1 | 1 2 | 8 | | 0.004384 | | 5 6 | 1 1 | 38 | | 0.010079 | | 5 6 | 2 1 | 39 | | 0.006551 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.422701 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.741099 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.205805 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261935 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.318362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.002864 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0006 % Double Excitation Contribution (+/-): 0.0153 % / 99.9841 % ||T1||/||T2|| : 0.0024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 41 | | 0.001588 | | 8 7 | 1 1 | 52 | | 0.001588 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472018 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472018 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472018 | | 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.000477 Printed all double excitations greater than 0.199999 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= 0.707913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322186 8.767140 2 0.709393 19.303565 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= 0.709393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322193 8.767305 2 0.709325 19.301719 Converged root to diff. 0.000068 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -193.902553516493981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7634 % Double Excitation Contribution (+/-): 0.3240 % / 0.9125 % ||T1||/||T2|| : 8.9370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.989791 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050917 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036467 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution (+/-): 62.3053 % / 37.6745 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.005733 | | 2 1 | 1 2 | 8 | | 0.004393 | | 5 6 | 1 1 | 38 | | 0.009945 | | 5 6 | 2 1 | 39 | | 0.006506 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.423714 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.739853 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.206195 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261834 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.319203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.002843 Printed all double excitations greater than 0.199980 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321508 8.748675 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321506 8.748617 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.290372901450723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.3119 % / 0.8822 % ||T1||/||T2|| : 9.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.990017 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049965 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035553 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409941303 9.2789222938 2 0.7285507260 19.8248737226 3 0.8403569275 22.8672752272 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.270884537646083 @@ 3 2 -193.883327941941218 @@ 3 3 -193.771521740497064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5955 % Double Excitation Contribution : 4.4045 % ||T1||/||T2|| : 4.6588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975762 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.049131 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.091765 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.117530 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.045011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.003742 | | 5 7 | 1 1 | 41 | | 0.013252 | | 5 7 | 2 1 | 42 | | 0.006684 | | 5 7 | 3 1 | 43 | | -0.003563 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.483279 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.224751 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.212708 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.767710 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.246566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003180 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4932 % Double Excitation Contribution : 99.5068 % ||T1||/||T2|| : 0.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.031339 | | 5 7 | 2 1 | 42 | | 0.060752 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.365003 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.626289 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.285928 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.392214 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.399509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.014045 Printed all double excitations greater than 0.199506 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= 0.840357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340544 9.266666 2 0.740758 20.157054 3 0.851646 23.174461 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= 0.851646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340565 9.267257 2 0.740117 20.139612 3 0.851053 23.158338 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= 0.851053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340564 9.267213 2 0.740150 20.140515 3 0.851084 23.159170 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -193.760794796815560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6924 % Double Excitation Contribution : 4.3076 % ||T1||/||T2|| : 4.7133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.976264 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048759 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.090432 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.116238 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0216 % Double Excitation Contribution : 99.9784 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.003905 | | 5 7 | 1 1 | 41 | | 0.011944 | | 5 7 | 2 1 | 42 | | 0.006352 | | 5 7 | 3 1 | 43 | | -0.003500 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.474983 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.232816 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213430 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.768902 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.249043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.002942 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5195 % Double Excitation Contribution : 99.4805 % ||T1||/||T2|| : 0.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.031272 | | 5 7 | 2 1 | 42 | | 0.062808 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.371691 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.634358 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.282822 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.388050 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.388036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.014415 Printed all double excitations greater than 0.199480 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= 0.740150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340348 9.261330 2 0.746225 20.305824 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= 0.746225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340363 9.261736 2 0.745906 20.297140 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= 0.745906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340362 9.261714 2 0.745923 20.297584 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -193.865956150528518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7416 % Double Excitation Contribution : 4.2584 % ||T1||/||T2|| : 4.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.976520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048555 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.089750 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.115559 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195695 Printed all double excitations greater than 0.041272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.003990 | | 5 7 | 1 1 | 41 | | 0.011341 | | 5 7 | 2 1 | 42 | | 0.006201 | | 5 7 | 3 1 | 43 | | -0.003470 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.470995 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.236736 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213698 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.769431 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.250167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.002835 Printed all double excitations greater than 0.199980 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339726 9.244410 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339725 9.244377 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.272154058284457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8851 % Double Excitation Contribution : 4.1149 % ||T1||/||T2|| : 4.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.977264 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.047947 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.087721 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.113554 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.041897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195842 Printed all double excitations greater than 0.040570 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.938076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3227129403 8.7814658080 2 0.6979580790 18.9924054493 3 0.7411786569 20.1684972015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.289165727678352 @@ 3 2 -193.913920589009876 @@ 3 3 -193.870700011065253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7310 % Double Excitation Contribution (+/-): 0.3336 % / 0.9354 % ||T1||/||T2|| : 8.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.989616 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046642 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051626 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.037170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0232 % Double Excitation Contribution (+/-): 64.3173 % / 35.6595 % ||T1||/||T2|| : 0.0152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.005510 | | 3 1 | 1 2 | 8 | | 0.004271 | | 5 7 | 1 1 | 41 | | 0.011261 | | 5 7 | 2 1 | 42 | | 0.006911 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.202333 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.411483 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.752739 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.310527 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.263629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.003048 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2901 % Double Excitation Contribution (+/-): 35.1525 % / 64.5574 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.012796 | | 5 7 | 1 1 | 41 | | -0.038739 | | 5 7 | 2 1 | 42 | | -0.032719 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.245312 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.556310 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.554430 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.436316 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.200788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.010772 Printed all double excitations greater than 0.199710 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= 0.741179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322254 8.768971 2 0.707852 19.261626 3 0.751397 20.446549 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= 0.751397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322274 8.769516 2 0.707371 19.248554 3 0.750900 20.433040 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= 0.750900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322272 8.769459 2 0.707395 19.249191 3 0.750925 20.433698 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -193.860954056483251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7582 % Double Excitation Contribution (+/-): 0.3256 % / 0.9162 % ||T1||/||T2|| : 8.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.989761 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046057 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051033 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution (+/-): 62.6440 % / 37.3353 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.005696 | | 3 1 | 1 2 | 8 | | 0.004371 | | 5 7 | 1 1 | 41 | | 0.010161 | | 5 7 | 2 1 | 42 | | 0.006589 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.205552 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.421689 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.742016 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.317765 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.262198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.002877 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2877 % Double Excitation Contribution (+/-): 36.8080 % / 62.9042 % ||T1||/||T2|| : 0.0537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.012825 | | 5 7 | 1 1 | 41 | | -0.037508 | | 5 7 | 2 1 | 42 | | -0.033729 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.238620 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.551690 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.566455 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.430062 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.207652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.010728 Printed all double excitations greater than 0.199712 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= 0.707395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322181 8.767002 2 0.709417 19.304211 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= 0.709417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322190 8.767226 2 0.709324 19.301690 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -193.902554597087601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7637 % Double Excitation Contribution (+/-): 0.3240 % / 0.9123 % ||T1||/||T2|| : 8.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.989791 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045932 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.050909 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution (+/-): 62.3028 % / 37.6770 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.005733 | | 3 1 | 1 2 | 8 | | 0.004394 | | 5 7 | 1 1 | 41 | | 0.009943 | | 5 7 | 2 1 | 42 | | 0.006512 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.206180 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.423762 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.739839 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.319212 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.261830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.002843 Printed all double excitations greater than 0.199980 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321508 8.748675 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321506 8.748617 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.290372891854361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.3119 % / 0.8822 % ||T1||/||T2|| : 9.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.990017 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045005 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049965 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.907849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7139900053 19.4286563554 2 0.7485648356 20.3694853484 3 0.7733100896 21.0428379622 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.897888662709249 @@ 4 2 -193.863313832349746 @@ 4 3 -193.838568578353659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3971 % Double Excitation Contribution : 90.6029 % ||T1||/||T2|| : 0.3221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.216385 | | 7 6 | 1 1 | 24 | | -0.216385 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.455080 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.193871 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.518001 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.518001 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.193871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.061310 Printed all double excitations greater than 0.190371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7265 % Double Excitation Contribution : 42.2735 % ||T1||/||T2|| : 1.1686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.536373 | | 7 6 | 1 1 | 24 | | 0.536373 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.319237 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.319237 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.319237 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.319237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.151956 Printed all double excitations greater than 0.130036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3446 % Double Excitation Contribution : 24.6554 % ||T1||/||T2|| : 1.7481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.613151 | | 7 6 | 1 1 | 24 | | 0.613151 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.343739 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.161936 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.142899 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.142899 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.161936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.173603 Printed all double excitations greater than 0.099308 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.773310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719895 19.589351 2 0.751236 20.442167 3 0.774737 21.081667 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719836 19.587742 2 0.751210 20.441472 3 0.774723 21.081272 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -193.837156158449773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2062 % Double Excitation Contribution : 88.7938 % ||T1||/||T2|| : 0.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.236316 | | 7 6 | 1 1 | 24 | | -0.236316 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.446816 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195510 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.512784 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.512784 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.066951 Printed all double excitations greater than 0.188461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0424 % Double Excitation Contribution : 35.9576 % ||T1||/||T2|| : 1.3346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.564974 | | 7 6 | 1 1 | 24 | | 0.564974 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.293286 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.293286 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.293286 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.293286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.160053 Printed all double excitations greater than 0.119929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4553 % Double Excitation Contribution : 24.5447 % ||T1||/||T2|| : 1.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.613610 | | 7 6 | 1 1 | 24 | | 0.613610 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.348078 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.132356 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.160270 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.160270 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.132356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.173730 Printed all double excitations greater than 0.099085 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= 0.751210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720801 19.613985 2 0.751607 20.452280 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= 0.751607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720785 19.613544 2 0.751601 20.452095 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -193.860277976009201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5560 % Double Excitation Contribution : 88.4440 % ||T1||/||T2|| : 0.3615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.239978 | | 7 6 | 1 1 | 24 | | -0.239978 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.445232 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195694 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.511825 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.511825 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.067988 Printed all double excitations greater than 0.188089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9623 % Double Excitation Contribution : 35.0377 % ||T1||/||T2|| : 1.3616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.569020 | | 7 6 | 1 1 | 24 | | 0.569020 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.289311 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.289311 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.289311 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.289311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.161198 Printed all double excitations greater than 0.118385 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.720785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722020 19.647152 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721970 19.645816 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -193.889908197052137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0233 % Double Excitation Contribution : 87.9767 % ||T1||/||T2|| : 0.3697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.244787 | | 7 6 | 1 1 | 24 | | -0.244787 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.443137 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.196006 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.510493 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.510493 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.196006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.069349 Printed all double excitations greater than 0.187592 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.872105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6775627314 18.4374198112 2 0.7045484684 19.1717390680 3 0.7255471169 19.7431413614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.934315936551258 @@ 4 2 -193.907330199584948 @@ 4 3 -193.886331551040399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4451 % Double Excitation Contribution (+/-): 0.1147 % / 90.4402 % ||T1||/||T2|| : 0.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.216979 | | 7 6 | 1 1 | 24 | | 0.216979 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.503963 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.192115 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.192115 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.525201 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.525201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.061466 Printed all double excitations greater than 0.190321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8912 % Double Excitation Contribution (+/-): 0.0286 % / 86.0802 % ||T1||/||T2|| : 0.4016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.263158 | | 7 6 | 1 1 | 24 | | -0.263158 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.399362 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.513010 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.513010 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.399362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.074542 Printed all double excitations greater than 0.185590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3270 % Double Excitation Contribution (+/-): 0.1509 % / 21.5221 % ||T1||/||T2|| : 1.9011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.624360 | | 7 6 | 1 1 | 24 | | 0.624360 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.295426 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.134000 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.134000 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.295426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.177005 Printed all double excitations greater than 0.093109 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.725547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.684796 18.634258 2 0.711548 19.362209 3 0.729238 19.843571 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.729238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.684624 18.629574 2 0.711388 19.357851 3 0.729197 19.842448 Converged root to diff. 0.000041 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -193.882682084863745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7629 % Double Excitation Contribution (+/-): 0.1172 % / 89.1199 % ||T1||/||T2|| : 0.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.231626 | | 7 6 | 1 1 | 24 | | 0.231626 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499699 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191538 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191538 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.521185 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.521185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.065614 Printed all double excitations greater than 0.188931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4230 % Double Excitation Contribution (+/-): 0.0386 % / 79.5384 % ||T1||/||T2|| : 0.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.319055 | | 7 6 | 1 1 | 24 | | -0.319055 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.374687 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.499907 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.499907 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.374687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.090384 Printed all double excitations greater than 0.178412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4051 % Double Excitation Contribution (+/-): 0.1459 % / 17.4490 % ||T1||/||T2|| : 2.1641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | 0.640429 | | 7 6 | 1 1 | 24 | | 0.640429 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.278672 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.085058 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.085058 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.278672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.181555 Printed all double excitations greater than 0.083892 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= 0.711388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685455 18.652167 2 0.712177 19.379311 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= 0.712177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685421 18.651248 2 0.712147 19.378505 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -193.899731681787131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9344 % Double Excitation Contribution (+/-): 0.1175 % / 88.9481 % ||T1||/||T2|| : 0.3504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.233464 | | 7 6 | 1 1 | 24 | | 0.233464 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499190 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191473 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191473 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.520631 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.520631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.066134 Printed all double excitations greater than 0.188749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5190 % Double Excitation Contribution (+/-): 0.0403 % / 78.4407 % ||T1||/||T2|| : 0.5236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.327500 | | 7 6 | 1 1 | 24 | | -0.327500 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.370047 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.497937 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.497937 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.370047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.092777 Printed all double excitations greater than 0.177179 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686646 18.684587 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686595 18.683187 Converged root to diff. 0.000051 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -193.925284149647325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1936 % Double Excitation Contribution (+/-): 0.1180 % / 88.6884 % ||T1||/||T2|| : 0.3550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.236216 | | 7 6 | 1 1 | 24 | | 0.236216 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.498314 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191308 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191308 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.519875 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.519875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.066914 Printed all double excitations greater than 0.188474 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.042393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3313406608 9.0162380257 2 0.3667521701 9.9798342116 3 0.7887439690 21.4628151832 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.280538007165887 @@ 5 2 -194.245126497836338 @@ 5 3 -193.823134698998928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7759 % Double Excitation Contribution : 3.2241 % ||T1||/||T2|| : 5.4788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695083 | | 3 7 | 1 1 | 63 | | -0.695083 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040014 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.085023 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040014 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3845 % Double Excitation Contribution : 3.6155 % ||T1||/||T2|| : 5.1632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693231 | | 3 7 | 1 1 | 63 | | 0.693231 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.059668 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084496 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.059668 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.084496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.008888 | | 3 7 | 1 1 | 63 | | -0.008887 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.590401 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365906 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.590401 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.365905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002741 Printed all double excitations greater than 0.199981 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= 0.788744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330930 9.005052 2 0.366132 9.962953 3 0.805410 21.916308 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= 0.805410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330952 9.005667 2 0.366166 9.963871 3 0.804410 21.889107 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= 0.804410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330951 9.005623 2 0.366163 9.963803 3 0.804470 21.890748 Converged root to diff. -0.000060 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -193.807408443406899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution : 3.1762 % ||T1||/||T2|| : 5.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695255 | | 3 7 | 1 1 | 63 | | -0.695255 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039435 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084214 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039435 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.084214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4509 % Double Excitation Contribution : 3.5491 % ||T1||/||T2|| : 5.2131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693469 | | 3 7 | 1 1 | 63 | | 0.693469 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.058687 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083532 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.058687 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.083532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196419 Printed all double excitations greater than 0.037678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0160 % Double Excitation Contribution : 99.9840 % ||T1||/||T2|| : 0.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.008077 | | 2 6 | 3 1 | 58 | | 0.002669 | | 3 7 | 1 1 | 63 | | -0.008077 | | 3 7 | 3 1 | 65 | | -0.002669 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.589547 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.366309 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.589547 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.366309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.002532 Printed all double excitations greater than 0.199984 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= 0.366163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330426 8.991354 2 0.365408 9.943252 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= 0.365408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330425 8.991310 2 0.365407 9.943217 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.246472160046380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8939 % Double Excitation Contribution : 3.1061 % ||T1||/||T2|| : 5.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695507 | | 3 7 | 1 1 | 63 | | -0.695507 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038610 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083016 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038610 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.083016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5453 % Double Excitation Contribution : 3.4547 % ||T1||/||T2|| : 5.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.693808 | | 3 7 | 1 1 | 63 | | 0.693808 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.057320 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082147 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.057320 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.082147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037174 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330393 8.990459 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.281485355507016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8983 % Double Excitation Contribution : 3.1017 % ||T1||/||T2|| : 5.5893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695523 | | 3 7 | 1 1 | 63 | | -0.695523 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038564 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082946 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038564 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.082946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035223 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.982371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894715294 7.8769210046 2 0.3166343702 8.6160595005 3 0.7645337861 20.8040225948 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.322407138569275 @@ 5 2 -194.295244297817646 @@ 5 3 -193.847344881888660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2616 % Double Excitation Contribution (+/-): 0.2300 % / 0.5084 % ||T1||/||T2|| : 11.5943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702058 | | 3 7 | 1 1 | 63 | | 0.702058 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024374 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020153 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026526 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020153 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026526 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.1692 % / 0.6603 % ||T1||/||T2|| : 10.9336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.703315 | | 3 7 | 1 1 | 63 | | -0.703315 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031410 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026730 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031410 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0130 % Double Excitation Contribution (+/-): 0.0403 % / 99.9468 % ||T1||/||T2|| : 0.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.007941 | | 3 7 | 1 1 | 63 | | -0.007941 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.692255 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.692255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.002278 Printed all double excitations greater than 0.199987 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= 0.764534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289005 7.864229 2 0.316223 8.604855 3 0.778033 21.171347 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= 0.778033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289034 7.865024 2 0.316249 8.605563 3 0.777259 21.150284 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= 0.777259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289032 7.864966 2 0.316247 8.605507 3 0.777303 21.151497 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -193.834575430217484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2710 % Double Excitation Contribution (+/-): 0.2264 % / 0.5026 % ||T1||/||T2|| : 11.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702091 | | 3 7 | 1 1 | 63 | | 0.702091 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024054 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019923 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026298 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019923 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026298 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199270 Printed all double excitations greater than 0.017076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.1673 % / 0.6518 % ||T1||/||T2|| : 11.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.703352 | | 3 7 | 1 1 | 63 | | -0.703353 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031073 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026489 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031073 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0117 % Double Excitation Contribution (+/-): 0.0417 % / 99.9466 % ||T1||/||T2|| : 0.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.007528 | | 3 7 | 1 1 | 63 | | -0.007528 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.691648 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.691648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.002162 Printed all double excitations greater than 0.199988 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= 0.316247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288290 7.844783 2 0.315594 8.587753 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= 0.315594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288289 7.844748 2 0.315593 8.587719 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.296285800045780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.2200 % / 0.4921 % ||T1||/||T2|| : 11.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702149 | | 3 7 | 1 1 | 63 | | 0.702149 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023493 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019525 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025879 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019525 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025879 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1998 % Double Excitation Contribution (+/-): 0.1638 % / 0.6364 % ||T1||/||T2|| : 11.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.703420 | | 3 7 | 1 1 | 63 | | -0.703420 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.030461 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026053 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.030461 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017891 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288256 7.843832 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.323623148825703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2887 % Double Excitation Contribution (+/-): 0.2197 % / 0.4916 % ||T1||/||T2|| : 11.8148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.702152 | | 3 7 | 1 1 | 63 | | 0.702152 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023469 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019508 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025860 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019508 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025860 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016868 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.938117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921291914 10.6703780875 2 0.4784608259 13.0195813624 3 0.7155346642 19.4706886641 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.219749476564459 @@ 6 2 -194.133417842101323 @@ 6 3 -193.896344003743053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6692 % Double Excitation Contribution : 3.3308 % ||T1||/||T2|| : 5.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.940315 | | 1 6 | 2 1 | 40 | | -0.282582 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052304 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085732 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0390 % Double Excitation Contribution : 4.9610 % ||T1||/||T2|| : 4.3769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.271746 | | 1 6 | 2 1 | 40 | | 0.934518 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.086680 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.093041 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.102096 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1445 % Double Excitation Contribution : 99.8555 % ||T1||/||T2|| : 0.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.032291 | | 1 6 | 2 1 | 40 | | -0.015382 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.585925 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.773318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.007603 Printed all double excitations greater than 0.199855 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= 0.715535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391902 10.664202 2 0.478423 13.018562 3 0.730825 19.886757 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= 0.730825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391915 10.664562 2 0.478427 13.018659 3 0.729864 19.860597 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= 0.729864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391914 10.664530 2 0.478426 13.018626 3 0.729921 19.862148 Converged root to diff. -0.000057 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -193.881958146964365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7318 % Double Excitation Contribution : 3.2682 % ||T1||/||T2|| : 5.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.940197 | | 1 6 | 2 1 | 40 | | -0.284071 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.050264 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085079 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2389 % Double Excitation Contribution : 4.7611 % ||T1||/||T2|| : 4.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.273993 | | 1 6 | 2 1 | 40 | | 0.934929 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.081604 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.088690 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.101242 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1376 % Double Excitation Contribution : 99.8624 % ||T1||/||T2|| : 0.0371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.033574 | | 1 6 | 2 1 | 40 | | -0.009093 | | 2 5 | 1 1 | 32 | | 0.007707 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.599893 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.762639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.007420 Printed all double excitations greater than 0.199862 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= 0.478426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391707 10.658902 2 0.478364 13.016950 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.133514538268201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7927 % Double Excitation Contribution : 3.2073 % ||T1||/||T2|| : 5.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.940085 | | 1 6 | 2 1 | 40 | | -0.285501 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.048347 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084386 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4208 % Double Excitation Contribution : 4.5792 % ||T1||/||T2|| : 4.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.276082 | | 1 6 | 2 1 | 40 | | 0.935284 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.076979 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084633 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.100344 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042798 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391646 10.657219 Converged root to diff. 0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.220233070448728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8106 % Double Excitation Contribution : 3.1894 % ||T1||/||T2|| : 5.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.940136 | | 1 6 | 2 1 | 40 | | -0.285647 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047804 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084177 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035718 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.915038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3661659682 9.9638828456 2 0.4714307084 12.8282821360 3 0.6985698478 19.0090525247 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.245712699767836 @@ 6 2 -194.140447959529581 @@ 6 3 -193.913308820225012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1037 % Double Excitation Contribution (+/-): 0.2190 % / 0.6773 % ||T1||/||T2|| : 10.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966855 | | 1 6 | 2 1 | 40 | | -0.225110 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019106 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038666 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024141 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5217 % Double Excitation Contribution (+/-): 0.3965 % / 1.0818 % ||T1||/||T2|| : 8.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.218463 | | 1 6 | 2 1 | 40 | | 0.966019 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.045517 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036386 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.045165 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030198 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039926 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.040779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8741 % Double Excitation Contribution (+/-): 12.8892 % / 86.2368 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.071366 | | 1 6 | 2 1 | 40 | | 0.058521 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.287433 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.386811 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.353940 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.768174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.018698 Printed all double excitations greater than 0.199124 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= 0.698570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365904 9.956756 2 0.471322 12.825313 3 0.712392 19.385177 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= 0.712392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365931 9.957493 2 0.471327 12.825448 3 0.711577 19.362998 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= 0.711577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365929 9.957447 2 0.471324 12.825386 3 0.711625 19.364312 Converged root to diff. -0.000048 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -193.900253279896845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.2159 % / 0.6656 % ||T1||/||T2|| : 10.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966781 | | 1 6 | 2 1 | 40 | | -0.225748 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038300 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023816 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5915 % Double Excitation Contribution (+/-): 0.3722 % / 1.0363 % ||T1||/||T2|| : 8.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.219657 | | 1 6 | 2 1 | 40 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.042947 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034629 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044759 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029863 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039530 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.038089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7166 % Double Excitation Contribution (+/-): 12.9688 % / 86.3146 % ||T1||/||T2|| : 0.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.065685 | | 1 6 | 2 1 | 40 | | 0.051221 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.276522 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.396814 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.354847 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.767037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.016930 Printed all double excitations greater than 0.199282 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= 0.471324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365680 9.950659 2 0.471202 12.822056 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= 0.471202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365680 9.950653 2 0.471202 12.822048 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.140677068091406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1317 % Double Excitation Contribution (+/-): 0.2131 % / 0.6552 % ||T1||/||T2|| : 10.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966705 | | 1 6 | 2 1 | 40 | | -0.226356 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037956 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023517 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6527 % Double Excitation Contribution (+/-): 0.3519 % / 0.9955 % ||T1||/||T2|| : 8.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.220746 | | 1 6 | 2 1 | 40 | | 0.966176 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.040623 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032972 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044360 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029510 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039141 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.035771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023215 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365585 9.948074 Converged root to diff. 0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.246293657927140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1368 % Double Excitation Contribution (+/-): 0.2120 % / 0.6512 % ||T1||/||T2|| : 10.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966723 | | 1 6 | 2 1 | 40 | | -0.226385 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037818 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023394 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018582 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.938117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921291917 10.6703780966 2 0.4784608262 13.0195813717 3 0.7155346808 19.4706891143 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.219749476229282 @@ 7 2 -194.133417841759126 @@ 7 3 -193.896343987198179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6692 % Double Excitation Contribution : 3.3308 % ||T1||/||T2|| : 5.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.940315 | | 1 7 | 2 1 | 43 | | -0.282582 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052304 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061822 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0390 % Double Excitation Contribution : 4.9610 % ||T1||/||T2|| : 4.3769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.271746 | | 1 7 | 2 1 | 43 | | 0.934518 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.093041 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.086680 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076831 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.102096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194976 Printed all double excitations greater than 0.044547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1445 % Double Excitation Contribution : 99.8555 % ||T1||/||T2|| : 0.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.032291 | | 1 7 | 2 1 | 43 | | -0.015382 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.585925 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.773318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.007603 Printed all double excitations greater than 0.199855 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= 0.715535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391902 10.664202 2 0.478423 13.018562 3 0.730825 19.886757 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= 0.730825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391915 10.664562 2 0.478427 13.018659 3 0.729864 19.860597 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= 0.729864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391914 10.664530 2 0.478426 13.018626 3 0.729921 19.862148 Converged root to diff. -0.000057 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -193.881958147065603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7318 % Double Excitation Contribution : 3.2682 % ||T1||/||T2|| : 5.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.940197 | | 1 7 | 2 1 | 43 | | -0.284071 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.050264 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061150 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2389 % Double Excitation Contribution : 4.7611 % ||T1||/||T2|| : 4.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.273993 | | 1 7 | 2 1 | 43 | | 0.934929 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.088690 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.081604 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076043 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.101242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1376 % Double Excitation Contribution : 99.8624 % ||T1||/||T2|| : 0.0371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.033574 | | 1 7 | 2 1 | 43 | | -0.009093 | | 3 5 | 1 1 | 32 | | 0.007707 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.599893 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.762639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.007420 Printed all double excitations greater than 0.199862 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= 0.478426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391707 10.658902 2 0.478364 13.016950 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.133514538269395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7927 % Double Excitation Contribution : 3.2073 % ||T1||/||T2|| : 5.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.940085 | | 1 7 | 2 1 | 43 | | -0.285501 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.048347 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060463 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4208 % Double Excitation Contribution : 4.5792 % ||T1||/||T2|| : 4.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.276082 | | 1 7 | 2 1 | 43 | | 0.935284 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084633 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.076979 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075201 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.100344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042798 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391646 10.657219 Converged root to diff. 0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.220233070449751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8106 % Double Excitation Contribution : 3.1894 % ||T1||/||T2|| : 5.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.940136 | | 1 7 | 2 1 | 43 | | -0.285647 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047804 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060253 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035718 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.915038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3661659682 9.9638828445 2 0.4714307085 12.8282821365 3 0.6985698476 19.0090525207 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.245712699808507 @@ 7 2 -194.140447959508833 @@ 7 3 -193.913308820372976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1037 % Double Excitation Contribution (+/-): 0.2190 % / 0.6773 % ||T1||/||T2|| : 10.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966855 | | 1 7 | 2 1 | 43 | | -0.225110 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019106 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024141 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032488 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5217 % Double Excitation Contribution (+/-): 0.3965 % / 1.0818 % ||T1||/||T2|| : 8.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.218463 | | 1 7 | 2 1 | 43 | | 0.966019 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036386 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.040779 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.045517 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030198 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039926 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.045165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8741 % Double Excitation Contribution (+/-): 12.8892 % / 86.2368 % ||T1||/||T2|| : 0.0939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.071366 | | 1 7 | 2 1 | 43 | | 0.058521 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.386825 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.353940 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.287447 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.768160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.018698 Printed all double excitations greater than 0.199124 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= 0.698570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365904 9.956756 2 0.471322 12.825313 3 0.712392 19.385177 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= 0.712392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365931 9.957493 2 0.471327 12.825448 3 0.711577 19.362998 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= 0.711577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365929 9.957447 2 0.471324 12.825386 3 0.711625 19.364312 Converged root to diff. -0.000048 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -193.900253279875812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1184 % Double Excitation Contribution (+/-): 0.2159 % / 0.6656 % ||T1||/||T2|| : 10.6036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966781 | | 1 7 | 2 1 | 43 | | -0.225748 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023816 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032187 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5915 % Double Excitation Contribution (+/-): 0.3722 % / 1.0363 % ||T1||/||T2|| : 8.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.219657 | | 1 7 | 2 1 | 43 | | 0.966108 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034629 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.038089 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.042947 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029863 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039530 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7166 % Double Excitation Contribution (+/-): 12.9688 % / 86.3146 % ||T1||/||T2|| : 0.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.065685 | | 1 7 | 2 1 | 43 | | 0.051221 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.396810 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.354848 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.276518 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.767040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.016930 Printed all double excitations greater than 0.199282 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= 0.471324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365680 9.950659 2 0.471202 12.822056 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= 0.471202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365680 9.950653 2 0.471202 12.822048 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.140677068110961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1317 % Double Excitation Contribution (+/-): 0.2131 % / 0.6552 % ||T1||/||T2|| : 10.6850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966705 | | 1 7 | 2 1 | 43 | | -0.226356 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023517 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031895 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6527 % Double Excitation Contribution (+/-): 0.3519 % / 0.9955 % ||T1||/||T2|| : 8.5569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.220746 | | 1 7 | 2 1 | 43 | | 0.966176 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032972 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.035771 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.040623 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029510 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039141 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023215 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365585 9.948074 Converged root to diff. 0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.246293657939333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1368 % Double Excitation Contribution (+/-): 0.2120 % / 0.6512 % ||T1||/||T2|| : 10.7168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966723 | | 1 7 | 2 1 | 43 | | -0.226385 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023394 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031771 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018582 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.009240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312811734 9.0146192900 2 0.3367691511 9.1639547603 3 0.7613418904 20.7171666956 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.280597494610561 @@ 8 2 -194.275109516890183 @@ 8 3 -193.850536777549735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7831 % Double Excitation Contribution : 3.2169 % ||T1||/||T2|| : 5.4851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695109 | | 3 6 | 1 1 | 24 | | 0.695109 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067291 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.057541 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.057541 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0027 % Double Excitation Contribution : 2.9973 % ||T1||/||T2|| : 5.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695831 | | 3 6 | 1 1 | 24 | | -0.695831 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067749 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053437 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053437 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0421 % Double Excitation Contribution : 99.9579 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.014362 | | 3 6 | 1 1 | 24 | | 0.014362 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.691503 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.691504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.004106 Printed all double excitations greater than 0.199958 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= 0.761342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330891 9.004009 2 0.336360 9.152828 3 0.779992 21.224656 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= 0.779992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330915 9.004657 2 0.336386 9.153532 3 0.778712 21.189833 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= 0.778712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330913 9.004601 2 0.336384 9.153472 3 0.778800 21.192231 Converged root to diff. -0.000088 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -193.833078479782245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8285 % Double Excitation Contribution : 3.1715 % ||T1||/||T2|| : 5.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695272 | | 3 6 | 1 1 | 24 | | 0.695272 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066614 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.056894 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.056894 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0445 % Double Excitation Contribution : 2.9555 % ||T1||/||T2|| : 5.7302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695981 | | 3 6 | 1 1 | 24 | | -0.695981 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067057 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.052795 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052795 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1922 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 | 31 | | -0.013457 | | 3 6 | 1 1 | 24 | | 0.013457 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.690292 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.690293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.003852 Printed all double excitations greater than 0.199963 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= 0.336384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330397 8.990556 2 0.335841 9.138711 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= 0.335841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330396 8.990539 2 0.335841 9.138693 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.276037881297810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8980 % Double Excitation Contribution : 3.1020 % ||T1||/||T2|| : 5.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695522 | | 3 6 | 1 1 | 24 | | 0.695522 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1085 % Double Excitation Contribution : 2.8915 % ||T1||/||T2|| : 5.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696211 | | 3 6 | 1 1 | 24 | | -0.696211 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066004 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.051820 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.051820 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.034009 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330390 8.990368 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.281488704825705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8980 % Double Excitation Contribution : 3.1020 % ||T1||/||T2|| : 5.5890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695522 | | 3 6 | 1 1 | 24 | | 0.695522 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035225 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.969886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3166104047 8.6154073683 2 0.3390899047 9.2271056797 3 0.7382829379 20.0897006783 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.295268263237091 @@ 8 2 -194.272788763234388 @@ 8 3 -193.873595730098998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1711 % Double Excitation Contribution (+/-): 0.1691 % / 0.6598 % ||T1||/||T2|| : 10.9382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703317 | | 3 6 | 1 1 | 24 | | 0.703317 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030429 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027680 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027680 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0784 % Double Excitation Contribution (+/-): 0.1855 % / 0.7362 % ||T1||/||T2|| : 10.3684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.703255 | | 3 6 | 1 1 | 24 | | 0.703255 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030367 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029608 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029608 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1179 % Double Excitation Contribution (+/-): 73.5785 % / 26.3036 % ||T1||/||T2|| : 0.0344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.023847 | | 3 6 | 1 1 | 24 | | 0.023847 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.844748 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.306392 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.306392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.006868 Printed all double excitations greater than 0.199882 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= 0.738283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316178 8.603650 2 0.338714 9.216876 3 0.754154 20.521580 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= 0.754154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316208 8.604458 2 0.338753 9.217945 3 0.753155 20.494385 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= 0.753155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316205 8.604388 2 0.338751 9.217877 3 0.753218 20.496106 Converged root to diff. -0.000063 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -193.858660598388212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.1671 % / 0.6509 % ||T1||/||T2|| : 11.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703357 | | 3 6 | 1 1 | 24 | | 0.703357 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030128 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027370 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027370 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0924 % Double Excitation Contribution (+/-): 0.1828 % / 0.7248 % ||T1||/||T2|| : 10.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.703306 | | 3 6 | 1 1 | 24 | | 0.703306 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030039 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029280 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029280 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1059 % Double Excitation Contribution (+/-): 71.1388 % / 28.7553 % ||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 7 | 1 1 | 31 | | -0.022528 | | 3 6 | 1 1 | 24 | | 0.022528 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.830163 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.320031 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.320031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.006509 Printed all double excitations greater than 0.199894 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= 0.338751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315621 8.588474 2 0.338224 9.203535 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= 0.338224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315620 8.588446 2 0.338223 9.203508 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.273655970364530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1990 % Double Excitation Contribution (+/-): 0.1640 % / 0.6371 % ||T1||/||T2|| : 11.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703417 | | 3 6 | 1 1 | 24 | | 0.703417 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1119 % Double Excitation Contribution (+/-): 0.1792 % / 0.7088 % ||T1||/||T2|| : 10.5643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.703375 | | 3 6 | 1 1 | 24 | | 0.703375 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029574 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.028803 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.028803 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018847 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315576 8.587264 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.296302495247858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1990 % Double Excitation Contribution (+/-): 0.1640 % / 0.6371 % ||T1||/||T2|| : 11.1283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.703417 | | 3 6 | 1 1 | 24 | | 0.703417 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017900 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -194.1266852920 Total MP2 energy: -194.6018205488 Total CC2 energy: -194.6033210353 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7778542 | 21.16649 | 170719.252 | 98.56 | | ^1Ag | 2 | 0.9390852 | 25.55381 | 206105.367 | 97.63 | | ^1Ag | 3 | 1.3275234 | 36.12375 | 291357.706 | 90.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7093494 | 19.30238 | 155684.204 | 99.59 | | ^3Ag | 2 | 0.7441088 | 20.24823 | 163313.007 | 99.50 | | ^3Ag | 3 | 1.2675008 | 34.49045 | 278184.262 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3334165 | 9.07273 | 73176.467 | 96.93 | | ^1B3u | 2 | 1.2472483 | 33.93935 | 273739.364 | 96.07 | | ^1B3u | 3 | 1.3685404 | 37.23988 | 300359.907 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3148662 | 8.56794 | 69105.140 | 99.02 | | ^3B3u | 2 | 1.2083158 | 32.87995 | 265194.659 | 99.01 | | ^3B3u | 3 | 1.3532420 | 36.82359 | 297002.278 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3334165 | 9.07272 | 73176.454 | 96.93 | | ^1B2u | 2 | 1.2472484 | 33.93935 | 273739.376 | 96.07 | | ^1B2u | 3 | 1.3685405 | 37.23988 | 300359.910 | 95.90 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3148662 | 8.56794 | 69105.134 | 99.02 | | ^3B2u | 2 | 1.2083151 | 32.87993 | 265194.503 | 99.01 | | ^3B2u | 3 | 1.3532429 | 36.82361 | 297002.494 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7704335 | 20.96456 | 169090.608 | 98.33 | | ^1B1g | 2 | 0.7778539 | 21.16648 | 170719.194 | 98.06 | | ^1B1g | 3 | 1.3995570 | 38.08388 | 307167.256 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7441088 | 20.24823 | 163313.007 | 99.50 | | ^3B1g | 2 | 0.7703096 | 20.96119 | 169063.414 | 99.41 | | ^3B1g | 3 | 1.3995543 | 38.08381 | 307166.660 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3294982 | 8.96610 | 72316.491 | 97.81 | | ^1B1u | 2 | 0.3645961 | 9.92117 | 80019.600 | 97.51 | | ^1B1u | 3 | 1.3448400 | 36.59496 | 295158.250 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2862691 | 7.78978 | 62828.815 | 99.41 | | ^3B1u | 2 | 0.3133836 | 8.52760 | 68779.751 | 99.34 | | ^3B1u | 3 | 1.2821545 | 34.88920 | 281400.386 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3910138 | 10.64003 | 85817.617 | 97.78 | | ^1B2g | 2 | 0.4779136 | 13.00469 | 104889.908 | 97.25 | | ^1B2g | 3 | 1.2834700 | 34.92499 | 281689.093 | 98.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3643678 | 9.91495 | 79969.479 | 99.32 | | ^3B2g | 2 | 0.4696218 | 12.77906 | 103070.067 | 99.13 | | ^3B2g | 3 | 1.2500255 | 34.01492 | 274348.875 | 99.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3910138 | 10.64003 | 85817.604 | 97.78 | | ^1B3g | 2 | 0.4779138 | 13.00470 | 104889.951 | 97.25 | | ^1B3g | 3 | 1.2834699 | 34.92499 | 281689.071 | 98.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3643676 | 9.91495 | 79969.440 | 99.32 | | ^3B3g | 2 | 0.4696215 | 12.77905 | 103070.015 | 99.13 | | ^3B3g | 3 | 1.2500267 | 34.01496 | 274349.136 | 99.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3294981 | 8.96610 | 72316.473 | 97.81 | | ^1Au | 2 | 0.3346366 | 9.10593 | 73444.254 | 97.92 | | ^1Au | 3 | 1.5244302 | 41.48186 | 334573.751 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3133836 | 8.52760 | 68779.751 | 99.34 | | ^3Au | 2 | 0.3364187 | 9.15442 | 73835.362 | 99.28 | | ^3Au | 3 | 1.5244468 | 41.48231 | 334577.395 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.8254668841 2 ^1Ag -193.6642358767 3 ^1Ag -193.2757976346 1 ^3Ag -193.8939716031 2 ^3Ag -193.8592122176 3 ^3Ag -193.3358202657 1 ^1B3u -194.2699045159 2 ^1B3u -193.3560727114 3 ^1B3u -193.2347805901 1 ^3B3u -194.2884548492 2 ^3B3u -193.3950052511 3 ^3B3u -193.2500790756 1 ^1B2u -194.2699045737 2 ^1B2u -193.3560726556 3 ^1B2u -193.2347805768 1 ^3B2u -194.2884548721 2 ^3B2u -193.3950059618 3 ^3B2u -193.2500780903 1 ^1B1g -193.8328875313 2 ^1B1g -193.8254671477 3 ^1B1g -193.2037640248 1 ^3B1g -193.8592122176 2 ^3B1g -193.8330114359 3 ^3B1g -193.2037667411 1 ^1B1u -194.2738228573 2 ^1B1u -194.2387249062 3 ^1B1u -193.2584810811 1 ^3B1u -194.3170518881 2 ^3B1u -194.2899374283 3 ^3B1u -193.3211665236 1 ^1B2g -194.2123071998 2 ^1B2g -194.1254074442 3 ^1B2g -193.3198510793 1 ^3B2g -194.2389532746 2 ^3B2g -194.1336992508 3 ^3B2g -193.3532955723 1 ^1B3g -194.2123072585 2 ^1B3g -194.1254072489 3 ^1B3g -193.3198511777 1 ^3B3g -194.2389534548 2 ^3B3g -194.1336994895 3 ^3B3g -193.3532943830 1 ^1Au -194.2738229356 2 ^1Au -194.2686843902 3 ^1Au -193.0788908428 1 ^3Au -194.2899374296 2 ^3Au -194.2669023691 3 ^3Au -193.0788742432 Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6033210353 Total CCSD energy: -194.6026409094 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7707629 | 20.97352 | 169162.897 | 96.73 | | ^1Ag | 2 | 0.8711008 | 23.70386 | 191184.516 | 4.15 | | ^1Ag | 3 | 0.9078492 | 24.70383 | 199249.873 | 2.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7051208 | 19.18731 | 154756.120 | 99.47 | | ^3Ag | 2 | 0.7395651 | 20.12459 | 162315.772 | 99.19 | | ^3Ag | 3 | 0.8959883 | 24.38108 | 196646.711 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 | | ^1B3u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 | | ^1B3u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3194970 | 8.69395 | 70121.479 | 99.09 | | ^3B3u | 2 | 0.8884595 | 24.17621 | 194994.311 | 0.01 | | ^3B3u | 3 | 0.9194944 | 25.02072 | 201805.693 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 | | ^1B2u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 | | ^1B2u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3194970 | 8.69396 | 70121.491 | 99.09 | | ^3B2u | 2 | 0.8884595 | 24.17621 | 194994.313 | 0.01 | | ^3B2u | 3 | 0.9380763 | 25.52635 | 205883.946 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7652909 | 20.82462 | 167961.928 | 96.58 | | ^1B1g | 2 | 0.7707629 | 20.97353 | 169162.901 | 94.77 | | ^1B1g | 3 | 0.9078490 | 24.70383 | 199249.814 | 1.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7395651 | 20.12459 | 162315.773 | 99.19 | | ^3B1g | 2 | 0.7637306 | 20.78217 | 167619.498 | 98.69 | | ^3B1g | 3 | 0.8721054 | 23.73119 | 191405.000 | 4.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3292320 | 8.95886 | 72258.067 | 97.43 | | ^1B1u | 2 | 0.3647609 | 9.92565 | 80055.772 | 97.19 | | ^1B1u | 3 | 1.0423929 | 28.36495 | 228778.802 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2857405 | 7.77539 | 62712.782 | 99.40 | | ^3B1u | 2 | 0.3136030 | 8.53357 | 68827.904 | 99.33 | | ^3B1u | 3 | 0.9823708 | 26.73167 | 215605.460 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3913316 | 10.64867 | 85887.353 | 97.45 | | ^1B2g | 2 | 0.4789304 | 13.03236 | 105113.064 | 96.82 | | ^1B2g | 3 | 0.9381175 | 25.52747 | 205892.982 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 | | ^3B2g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 | | ^3B2g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3913316 | 10.64868 | 85887.364 | 97.45 | | ^1B3g | 2 | 0.4789303 | 13.03236 | 105113.059 | 96.82 | | ^1B3g | 3 | 0.9381172 | 25.52747 | 205892.933 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 | | ^3B3g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 | | ^3B3g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3292320 | 8.95886 | 72258.073 | 97.43 | | ^1Au | 2 | 0.3344530 | 9.10093 | 73403.956 | 97.60 | | ^1Au | 3 | 1.0092398 | 27.46281 | 221502.535 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3136029 | 8.53357 | 68827.869 | 99.33 | | ^3Au | 2 | 0.3366917 | 9.16185 | 73895.290 | 99.27 | | ^3Au | 3 | 0.9698861 | 26.39194 | 212865.394 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.8318780304 2 ^1Ag -193.7315401492 3 ^1Ag -193.6947916824 1 ^3Ag -193.8975201356 2 ^3Ag -193.8630758302 3 ^3Ag -193.7066525612 1 ^1B3u -194.2640973834 2 ^1B3u -193.6598474513 3 ^1B3u -193.5625438837 1 ^3B3u -194.2831439387 2 ^3B3u -193.7141814467 3 ^3B3u -193.6831465091 1 ^1B2u -194.2640973835 2 ^1B2u -193.6598474513 3 ^1B2u -193.5625438839 1 ^3B2u -194.2831438859 2 ^3B2u -193.7141814396 3 ^3B2u -193.6645646178 1 ^1B1g -193.8373500469 2 ^1B1g -193.8318780144 3 ^1B1g -193.6947919478 1 ^3B1g -193.8630758219 2 ^3B1g -193.8389102744 3 ^3B1g -193.7305355537 1 ^1B1u -194.2734089262 2 ^1B1u -194.2378799683 3 ^1B1u -193.5602479795 1 ^3B1u -194.3169004486 2 ^3B1u -194.2890378991 3 ^3B1u -193.6202701433 1 ^1B2g -194.2113093337 2 ^1B2g -194.1237105439 3 ^1B2g -193.6645234475 1 ^3B2g -194.2380718013 2 ^3B2g -194.1317839758 3 ^3B2g -193.6876028608 1 ^1B3g -194.2113092830 2 ^1B3g -194.1237105708 3 ^1B3g -193.6645236715 1 ^3B3g -194.2380718004 2 ^3B3g -194.1317839753 3 ^3B3g -193.6876028596 1 ^1Au -194.2734089014 2 ^1Au -194.2681878741 3 ^1Au -193.5934010933 1 ^3Au -194.2890380592 2 ^3Au -194.2659491916 3 ^3Au -193.6327548028 Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6026409094 Total CC3 energy: -194.6118786680 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6970049 | 18.96647 | 152974.899 | 0.13 | | ^1Ag | 2 | 0.7219797 | 19.64607 | 158456.230 | 20.15 | | ^1Ag | 3 | 0.7747231 | 21.08129 | 170032.066 | 84.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6972847 | 18.97408 | 153036.291 | 87.52 | | ^3Ag | 2 | 0.7121463 | 19.37849 | 156298.036 | 21.52 | | ^3Ag | 3 | 0.7264470 | 19.76763 | 159436.688 | 68.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 | | ^1B3u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 | | ^1B3u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3215058 | 8.74862 | 70562.359 | 98.81 | | ^3B3u | 2 | 0.7093252 | 19.30172 | 155678.875 | 0.02 | | ^3B3u | 3 | 0.7398958 | 20.13359 | 162388.366 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 | | ^1B2u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 | | ^1B2u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3215058 | 8.74862 | 70562.361 | 98.81 | | ^3B2u | 2 | 0.7093241 | 19.30169 | 155678.638 | 0.02 | | ^3B2u | 3 | 0.7509246 | 20.43370 | 164808.901 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7219705 | 19.64582 | 158454.202 | 12.02 | | ^1B1g | 2 | 0.7516007 | 20.45210 | 164957.283 | 64.96 | | ^1B1g | 3 | 0.7747225 | 21.08127 | 170031.936 | 75.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6865945 | 18.68319 | 150690.077 | 11.19 | | ^3B1g | 2 | 0.7121470 | 19.37851 | 156298.196 | 21.52 | | ^3B1g | 3 | 0.7291966 | 19.84245 | 160040.150 | 82.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3303933 | 8.99046 | 72512.950 | 96.90 | | ^1B1u | 2 | 0.3654065 | 9.94322 | 80197.458 | 96.55 | | ^1B1u | 3 | 0.8044702 | 21.89075 | 176560.804 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2882555 | 7.84383 | 63264.773 | 99.29 | | ^3B1u | 2 | 0.3155929 | 8.58772 | 69264.628 | 99.20 | | ^3B1u | 3 | 0.7773032 | 21.15150 | 170598.340 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 | | ^1B2g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 | | ^1B2g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 | | ^3B2g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 | | ^3B2g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 | | ^1B3g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 | | ^1B3g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 | | ^3B3g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 | | ^3B3g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3303900 | 8.99037 | 72512.215 | 96.90 | | ^1Au | 2 | 0.3358408 | 9.13869 | 73708.532 | 97.11 | | ^1Au | 3 | 0.7788002 | 21.19223 | 170926.883 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3155762 | 8.58726 | 69260.964 | 99.20 | | ^3Au | 2 | 0.3382227 | 9.20351 | 74231.301 | 99.11 | | ^3Au | 3 | 0.7532181 | 20.49611 | 165312.257 | 0.11 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.9148737351 2 ^1Ag -193.8898989567 3 ^1Ag -193.8371555636 1 ^3Ag -193.9145940122 2 ^3Ag -193.8997324120 3 ^3Ag -193.8854316571 1 ^1B3u -194.2721540583 2 ^1B3u -193.8659561505 3 ^1B3u -193.7607947970 1 ^3B3u -194.2903729015 2 ^3B3u -193.9025535165 3 ^3B3u -193.8719828226 1 ^1B2u -194.2721540583 2 ^1B2u -193.8659561505 3 ^1B2u -193.7607947968 1 ^3B2u -194.2903728919 2 ^3B2u -193.9025545971 3 ^3B2u -193.8609540565 1 ^1B1g -193.8899081971 2 ^1B1g -193.8602779760 3 ^1B1g -193.8371561584 1 ^3B1g -193.9252841496 2 ^3B1g -193.8997316818 3 ^3B1g -193.8826820849 1 ^1B1u -194.2814853555 2 ^1B1u -194.2464721600 3 ^1B1u -193.8074084434 1 ^3B1u -194.3236231488 2 ^3B1u -194.2962858000 3 ^3B1u -193.8345754302 1 ^1B2g -194.2202330704 2 ^1B2g -194.1335145383 3 ^1B2g -193.8819581470 1 ^3B2g -194.2462936579 2 ^3B2g -194.1406770681 3 ^3B2g -193.9002532799 1 ^1B3g -194.2202330704 2 ^1B3g -194.1335145383 3 ^1B3g -193.8819581471 1 ^3B3g -194.2462936579 2 ^3B3g -194.1406770681 3 ^3B3g -193.9002532799 1 ^1Au -194.2814887048 2 ^1Au -194.2760378813 3 ^1Au -193.8330784798 1 ^3Au -194.2963024952 2 ^3Au -194.2736559704 3 ^3Au -193.8586605984 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11811.001 3060.039 Date and time (Linux) : Wed Oct 9 12:04:43 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 16 minutes 52 seconds Total wall time used in DALTON: 51 minutes 0 seconds Date and time (Linux) : Wed Oct 9 12:04:43 2019 Host name : nazare073.cluster