************************************************************************ *************** 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 11:51:10 2019 Host name : nazare079.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 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.25000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 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 0.32 seconds Total CPU time used in HERMIT: 0.34 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 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:51:10 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000842 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998578 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001011 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000018 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000315 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000265 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000268 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000268 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.759025756943 4.41D-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 -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712 2.05499589 2.53847909 3.22037580 3.91659077 6.61537456 7.05372003 8.70156264 8.84723570 9.89299336 13.36391219 22.02442607 2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286 7.30082692 8.75408441 8.86757288 3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286 7.30082692 8.75408441 8.86757288 4 B1g 2.05499589 7.05372003 8.70156264 5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396 2.35495349 3.20486413 3.45929538 5.61235031 7.53032267 8.71032833 8.88356156 9.29587088 11.91172182 14.55573928 22.38471417 6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184 8.01036082 9.03348339 9.58231223 7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184 8.01036082 9.03348339 9.58231223 8 Au 2.35495349 7.53032267 8.88356156 E(LUMO) : 0.17115544 au (symmetry 5) - E(HOMO) : -0.64540902 au (symmetry 6) ------------------------------------------ gap : 0.81656446 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.142 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.759025756943 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.159025756943 @ Final gradient norm: 0.000000440942 Date and time (Linux) : Wed Oct 9 11:51:10 2019 Host name : nazare079.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 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370 2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998 3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032 4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063 5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652 6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735 7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334 8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138 9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138 10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096 11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599 12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599 13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205 14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391 15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391 16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289 Orbital 8 9 10 11 12 13 1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227 2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052 3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592 4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003 5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487 6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517 7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317 8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341 9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341 10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849 11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272 12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272 13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400 14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107 15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107 16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382 2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889 3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053 4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766 5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552 6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769 7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769 8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546 Orbital 8 1 F :px 0.0739 2 F :px 3.0236 3 F :px -0.4097 4 F :dxz 0.2445 5 F :dxz -0.0807 6 F :fxxx -0.5089 7 F :fxyy -0.5089 8 F :fxzz -0.5386 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382 2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889 3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053 4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766 5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552 6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769 7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769 8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546 Orbital 8 1 F :py 0.0739 2 F :py 3.0236 3 F :py -0.4097 4 F :dyz 0.2445 5 F :dyz -0.0807 6 F :fxxy -0.5089 7 F :fyyy -0.5089 8 F :fyzz -0.5386 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0106 0.0425 0.8133 2 F :dxy 0.6881 0.0216 -0.3839 3 F :fxyz -0.0155 0.6963 -0.0500 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299 2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578 3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846 4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695 5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381 6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028 7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960 8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165 9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165 10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054 11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574 12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574 13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891 14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948 15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948 16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938 Orbital 8 9 10 11 12 1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000 2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000 3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000 4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000 5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000 6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000 7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000 8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099 9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099 10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000 11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211 12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211 13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000 14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503 15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503 16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261 2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651 3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552 4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291 5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782 6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359 7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359 8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085 Orbital 8 1 F :px 0.2568 2 F :px -1.6423 4 F :dxz -0.7047 5 F :dxz 0.6405 6 F :fxxx 0.2961 7 F :fxyy 0.2961 8 F :fxzz -0.0520 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261 2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651 3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552 4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291 5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782 6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359 7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359 8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085 Orbital 8 1 F :py 0.2568 2 F :py -1.6423 4 F :dyz -0.7047 5 F :dyz 0.6405 6 F :fxxy 0.2961 7 F :fyyy 0.2961 8 F :fyzz -0.0520 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0015 -0.0972 -0.8198 2 F :dxy 0.7333 0.0132 0.4421 3 F :fxyz 0.0078 0.7107 -0.1007 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:51:10 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4205 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4202 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2745261417869642 Iter. 1: Coupled cluster CC2 energy : -199.2745018588009316 Iter. 2: Coupled cluster CC2 energy : -199.2799729163278926 Iter. 3: Coupled cluster CC2 energy : -199.2807498949426019 Iter. 4: Coupled cluster CC2 energy : -199.2806959947157281 Iter. 5: Coupled cluster CC2 energy : -199.2806906323806970 Iter. 6: Coupled cluster CC2 energy : -199.2806971471249540 Iter. 7: Coupled cluster CC2 energy : -199.2806967498721065 Iter. 8: Coupled cluster CC2 energy : -199.2806967408767491 CC2 energy converged to within 0.10D-07 is -199.280696740877 Final 2-norm of the CC vector function: 2.92369239D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total MP2 energy: -199.2745261418 Total CC2 energy: -199.2806967409 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0268832183 27.9429137930 2 1.1079025615 30.1475622675 3 1.1083355505 30.1593444983 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.253813522537769 @@ 1 2 -198.172794179400654 @@ 1 3 -198.172361190372072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1233 % Double Excitation Contribution : 6.8767 % ||T1||/||T2|| : 3.6799 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 | | -0.302682 | | 5 5 | 1 1 | 41 | | -0.893396 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.105894 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.126696 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.072122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.193001 Printed all double excitations greater than 0.052447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2330 % Double Excitation Contribution : 3.7670 % ||T1||/||T2|| : 5.0543 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 | | 0.905407 | | 5 5 | 1 1 | 41 | | -0.279947 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.064200 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.041968 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.062778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1105 % Double Excitation Contribution : 2.8895 % ||T1||/||T2|| : 5.7972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.294579 | | 3 3 | 1 1 | 34 | | -0.294579 | | 6 6 | 1 1 | 55 | | 0.630862 | | 7 7 | 1 1 | 62 | | -0.630862 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.038434 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.038434 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.059356 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.059356 | | 2 6 6 2 | 1 1 1 1 | 56 29 | 7588 | -0.034915 | | 3 7 7 3 | 1 1 1 1 | 63 36 | 8008 | 0.034915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033997 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9374663599 25.5097573020 2 1.0141737374 27.5970712232 3 1.0685963007 29.0779845033 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.343230381020106 @@ 1 2 -198.266523003508013 @@ 1 3 -198.212100440189857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8303 % Double Excitation Contribution (+/-): 0.2448 % / 0.9249 % ||T1||/||T2|| : 9.1921 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 | | 0.932677 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.039284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2757 % Double Excitation Contribution (+/-): 0.3246 % / 0.3997 % ||T1||/||T2|| : 11.7075 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 | | 0.450755 | | 2 2 | 1 1 | 27 | | 0.395700 | | 3 3 | 1 1 | 34 | | 0.395700 | | 6 6 | 1 1 | 55 | | 0.451624 | | 7 7 | 1 1 | 62 | | 0.451624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006323 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007705 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006827 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.005452 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.003620 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007705 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006827 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.005452 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.003620 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005402 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015655 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.004903 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003826 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009781 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004151 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006532 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004462 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003826 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009781 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004151 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006532 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004462 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.009084 | | 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003874 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.011390 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.011390 | | 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003874 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.003588 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | 0.003493 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.003588 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | 0.003493 | | 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | -0.003784 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.013725 | | 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | -0.003784 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003768 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.004247 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.011749 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.003836 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.003740 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005308 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.004237 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003768 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.004247 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.011749 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.003836 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.003740 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005308 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.004237 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.009157 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.009157 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.010301 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | 0.003562 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.013298 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.006877 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.014508 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.014025 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005361 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.007327 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.006877 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.014508 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.014025 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005361 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.007327 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.013218 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006941 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.007802 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.009595 | | 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | 0.003437 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007893 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.007802 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.009595 | | 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | 0.003437 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007893 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.007602 | | 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | -0.003573 | | 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | -0.003573 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.006111 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003431 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004346 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.006111 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003431 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004346 | | 2 2 6 6 | 3 1 1 1 | 58 56 | (-) 7728 | -0.003746 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.010298 | | 3 3 7 7 | 3 1 1 1 | 65 63 | (-) 8162 | -0.003746 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.004090 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.004090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.003404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1967 % Double Excitation Contribution (+/-): 0.2415 % / 0.5618 % ||T1||/||T2|| : 11.1121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.436682 | | 3 3 | 1 1 | 34 | | 0.436682 | | 6 6 | 1 1 | 55 | | -0.551182 | | 7 7 | 1 1 | 62 | | 0.551182 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.019665 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.018716 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020119 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.018716 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292413698 6.2379749901 2 0.9240860757 25.1456612480 3 1.0111852528 27.5157504203 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.051455371091151 @@ 2 2 -198.356610665213083 @@ 2 3 -198.269511488116024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2871 % Double Excitation Contribution : 3.7129 % ||T1||/||T2|| : 5.0924 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 | | 0.969855 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.116654 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044391 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.041401 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.043216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8997 % Double Excitation Contribution : 5.1003 % ||T1||/||T2|| : 4.3136 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 | | 0.958182 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.048727 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.103794 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047151 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050561 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.054085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6590 % Double Excitation Contribution : 6.3410 % ||T1||/||T2|| : 3.8432 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 | | 0.962501 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.062033 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062835 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.154549 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.055588 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050363 ******************************************************************************* -------------------------- 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. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779384482 4.8419514790 2 0.9008482770 24.5133285813 3 0.9865990553 26.8467259558 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.102758292703413 @@ 2 2 -198.379848463842393 @@ 2 3 -198.294097685545694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.2727 % / 0.8059 % ||T1||/||T2|| : 9.5766 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 | | 0.980745 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.049759 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.020998 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4660 % Double Excitation Contribution (+/-): 0.5192 % / 1.0149 % ||T1||/||T2|| : 8.0117 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 | | 0.294258 | | 5 6 | 2 1 | 39 | | 0.932803 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.046534 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2522 % Double Excitation Contribution (+/-): 1.0660 % / 1.6817 % ||T1||/||T2|| : 5.9492 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 | | 0.937330 | | 5 6 | 2 1 | 39 | | -0.257580 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.071229 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.038681 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.039918 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.080269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2292413698 6.2379749901 2 0.9240860757 25.1456612480 3 1.0111852528 27.5157504203 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.051455371091151 @@ 3 2 -198.356610665213111 @@ 3 3 -198.269511488116024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2871 % Double Excitation Contribution : 3.7129 % ||T1||/||T2|| : 5.0924 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 | | 0.969855 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044391 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.041401 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.116654 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.043216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8997 % Double Excitation Contribution : 5.1003 % ||T1||/||T2|| : 4.3136 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 | | 0.958182 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.048727 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.103794 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047151 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.054085 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6590 % Double Excitation Contribution : 6.3410 % ||T1||/||T2|| : 3.8432 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 | | 0.962501 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.062033 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053456 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062835 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.154549 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.055588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050363 ******************************************************************************* -------------------------- 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. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1779384482 4.8419514790 2 0.9008482770 24.5133285813 3 0.9865990553 26.8467259558 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.102758292703413 @@ 3 2 -198.379848463842393 @@ 3 3 -198.294097685545694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9214 % Double Excitation Contribution (+/-): 0.2727 % / 0.8059 % ||T1||/||T2|| : 9.5766 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 | | 0.980745 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.020998 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.049759 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4660 % Double Excitation Contribution (+/-): 0.5192 % / 1.0149 % ||T1||/||T2|| : 8.0117 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 | | 0.294258 | | 5 7 | 2 1 | 42 | | 0.932803 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.046534 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2522 % Double Excitation Contribution (+/-): 1.0660 % / 1.6817 % ||T1||/||T2|| : 5.9492 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 | | 0.937330 | | 5 7 | 2 1 | 42 | | -0.257580 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.071229 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.038681 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.039918 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.080269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033153 ******************************************************************************* -------------------------- 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 1.1035157349 30.0281906438 2 1.1083353569 30.1593392289 3 1.1355269551 30.8992602558 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.177181005989496 @@ 4 2 -198.172361384021912 @@ 4 3 -198.145169785785555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2500 % Double Excitation Contribution : 2.7500 % ||T1||/||T2|| : 5.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.340389 | | 3 2 | 1 1 | 7 | | -0.340389 | | 6 7 | 1 1 | 31 | | 0.607788 | | 7 6 | 1 1 | 24 | | -0.607788 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053663 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.033166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7937 % Double Excitation Contribution : 3.2063 % ||T1||/||T2|| : 5.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.294100 | | 3 2 | 1 1 | 7 | | 0.294100 | | 6 7 | 1 1 | 31 | | 0.629832 | | 7 6 | 1 1 | 24 | | 0.629832 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.059262 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.059262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5478 % Double Excitation Contribution : 7.4522 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.620916 | | 3 2 | 1 1 | 7 | | -0.620916 | | 6 7 | 1 1 | 31 | | 0.276815 | | 7 6 | 1 1 | 24 | | 0.276815 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.070711 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.070711 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.116546 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.116546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.192404 Printed all double excitations greater than 0.054597 ******************************************************************************* -------------------------- 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 1.0685955274 29.0779634607 2 1.1043563718 30.0510655368 3 1.1327957404 30.8249401233 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.212101213490740 @@ 4 2 -198.176340369112097 @@ 4 3 -198.147901000480800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1966 % Double Excitation Contribution (+/-): 0.2415 % / 0.5619 % ||T1||/||T2|| : 11.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.436689 | | 3 2 | 1 1 | 7 | | 0.436689 | | 6 7 | 1 1 | 31 | | 0.551176 | | 7 6 | 1 1 | 24 | | 0.551176 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.018718 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020122 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.018718 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199195 Printed all double excitations greater than 0.017926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9733 % Double Excitation Contribution (+/-): 0.3018 % / 0.7249 % ||T1||/||T2|| : 9.8181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.345111 | | 3 2 | 1 1 | 7 | | 0.345111 | | 6 7 | 1 1 | 31 | | -0.612199 | | 7 6 | 1 1 | 24 | | 0.612199 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025158 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026984 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025158 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6491 % Double Excitation Contribution (+/-): 1.3477 % / 2.0033 % ||T1||/||T2|| : 5.3705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.546661 | | 3 2 | 1 1 | 7 | | -0.546661 | | 6 7 | 1 1 | 31 | | 0.428521 | | 7 6 | 1 1 | 24 | | 0.428521 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053532 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053532 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.039813 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.042431 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.039813 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.042431 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.057962 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.057962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036611 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6260082844 17.0345519448 2 0.9675146941 26.3274140686 3 1.0404904026 28.3131841116 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.654688456498832 @@ 5 2 -198.313182046824636 @@ 5 3 -198.240206338290307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9324 % Double Excitation Contribution : 3.0676 % ||T1||/||T2|| : 5.6213 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 | | 0.203974 | | 3 7 | 1 1 | 63 | | 0.203974 | | 5 1 | 1 2 | 15 | | 0.925235 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088113 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.037556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6945 % Double Excitation Contribution : 4.3055 % ||T1||/||T2|| : 4.7144 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 | | 0.689886 | | 3 7 | 1 1 | 63 | | -0.689886 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.080725 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.080725 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.065478 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.065478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3417 % Double Excitation Contribution : 5.6583 % ||T1||/||T2|| : 4.0833 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 | | 0.598297 | | 3 7 | 1 1 | 63 | | 0.598297 | | 5 1 | 1 2 | 15 | | -0.222372 | | 5 1 | 2 2 | 16 | | -0.353101 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.092532 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.092532 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061889 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050761 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050761 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047574 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3596551256 9.7867138047 2 0.9066272571 24.6705826293 3 0.9434326507 25.6721083343 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.921041615317193 @@ 5 2 -198.374069483735610 @@ 5 3 -198.337264090181890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5057 % Double Excitation Contribution (+/-): 0.1321 % / 0.3622 % ||T1||/||T2|| : 14.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.979010 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014789 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7919 % Double Excitation Contribution (+/-): 0.5162 % / 0.6919 % ||T1||/||T2|| : 9.0430 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 | | 0.678797 | | 3 7 | 1 1 | 63 | | 0.678797 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.037023 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.037023 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.032119 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.5490 % / 0.9382 % ||T1||/||T2|| : 8.1390 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 | | -0.695912 | | 3 7 | 1 1 | 63 | | 0.695912 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.038875 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038875 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.026171 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.026171 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.036302 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.036302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024390 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3956204404 10.7653798037 2 0.8391077404 22.8332831171 3 1.0563539721 28.7448537976 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.885076300524418 @@ 6 2 -198.441589000494275 @@ 6 3 -198.224342768737046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9209 % Double Excitation Contribution : 5.0791 % ||T1||/||T2|| : 4.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.963575 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.052831 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.150350 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049476 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3251 % Double Excitation Contribution : 4.6749 % ||T1||/||T2|| : 4.5156 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 | | 0.969589 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113306 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.047304 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045458 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060281 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046233 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1761 % Double Excitation Contribution : 3.8239 % ||T1||/||T2|| : 5.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.880444 | | 5 2 | 2 1 | 16 | | -0.421956 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.078271 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.044133 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039110 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3553555985 9.6697177233 2 0.8188140987 22.2810650374 3 1.0434265968 28.3930820200 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.925341142326999 @@ 6 2 -198.461882642134327 @@ 6 3 -198.237270144091070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.2774 % / 1.0095 % ||T1||/||T2|| : 8.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.980331 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.024733 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061187 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024239 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3501 % Double Excitation Contribution (+/-): 0.6147 % / 1.0352 % ||T1||/||T2|| : 7.7207 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 | | 0.980541 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.054887 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.051894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6631 % Double Excitation Contribution (+/-): 0.4291 % / 0.9078 % ||T1||/||T2|| : 8.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.833991 | | 5 2 | 2 1 | 16 | | -0.529442 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.033151 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.024715 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023125 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3956204404 10.7653798037 2 0.8391077404 22.8332831171 3 1.0563539721 28.7448537976 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.885076300524418 @@ 7 2 -198.441589000494275 @@ 7 3 -198.224342768737046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9209 % Double Excitation Contribution : 5.0791 % ||T1||/||T2|| : 4.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.963575 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.052831 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.150350 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058275 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194855 Printed all double excitations greater than 0.045074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3251 % Double Excitation Contribution : 4.6749 % ||T1||/||T2|| : 4.5156 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 | | 0.969589 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113306 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.047304 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045458 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060281 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046233 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195269 Printed all double excitations greater than 0.043243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1761 % Double Excitation Contribution : 3.8239 % ||T1||/||T2|| : 5.0151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.880444 | | 5 3 | 2 1 | 19 | | -0.421956 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.078271 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.044133 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039110 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3553555985 9.6697177233 2 0.8188140987 22.2810650374 3 1.0434265968 28.3930820200 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.925341142326999 @@ 7 2 -198.461882642134356 @@ 7 3 -198.237270144091070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7131 % Double Excitation Contribution (+/-): 0.2774 % / 1.0095 % ||T1||/||T2|| : 8.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.980331 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.024733 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061187 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028732 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3501 % Double Excitation Contribution (+/-): 0.6147 % / 1.0352 % ||T1||/||T2|| : 7.7207 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 | | 0.980541 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.054887 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.051894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6631 % Double Excitation Contribution (+/-): 0.4291 % / 0.9078 % ||T1||/||T2|| : 8.5907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.833991 | | 5 3 | 2 1 | 19 | | -0.529442 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.033151 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.024715 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023125 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9666178452 26.3030095701 2 0.9675155147 26.3274363989 3 1.2743901219 34.6779192410 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.314078895669439 @@ 8 2 -198.313181226204222 @@ 8 3 -198.006306618956444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8737 % Double Excitation Contribution : 4.1263 % ||T1||/||T2|| : 4.8203 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 | | -0.690043 | | 3 6 | 1 1 | 24 | | 0.690083 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080308 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.080303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195830 Printed all double excitations greater than 0.040626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6944 % Double Excitation Contribution : 4.3056 % ||T1||/||T2|| : 4.7144 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 | | 0.689825 | | 3 6 | 1 1 | 24 | | 0.689946 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080729 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195647 Printed all double excitations greater than 0.041500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8281 % Double Excitation Contribution : 6.1719 % ||T1||/||T2|| : 3.8990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.684556 | | 7 2 | 1 1 | 7 | | 0.684043 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.050336 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.050372 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.107274 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.107360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193730 Printed all double excitations greater than 0.049687 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9434334605 25.6721303694 2 0.9671939503 26.3186861877 3 1.2603031176 34.2945923537 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.337263280407058 @@ 8 2 -198.313502790556868 @@ 8 3 -198.020393623290545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5129 % Double Excitation Contribution (+/-): 0.5489 % / 0.9382 % ||T1||/||T2|| : 8.1391 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 | | 0.695913 | | 3 6 | 1 1 | 24 | | 0.695911 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.038873 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.038873 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.036301 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.036300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3182 % Double Excitation Contribution (+/-): 0.6164 % / 1.0654 % ||T1||/||T2|| : 7.6459 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 | | -0.698843 | | 3 6 | 1 1 | 24 | | 0.698844 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040692 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.040693 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.038025 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.038025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3624 % Double Excitation Contribution (+/-): 1.0221 % / 1.6155 % ||T1||/||T2|| : 6.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.694947 | | 7 2 | 1 1 | 7 | | 0.694946 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.050497 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.055280 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.050498 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.055281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032481 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2806967408767491 Iter. 1: Coupled cluster CCSD energy : -199.2689384405844351 Iter. 2: Coupled cluster CCSD energy : -199.2768678172283785 Iter. 3: Coupled cluster CCSD energy : -199.2785221579926827 Iter. 4: Coupled cluster CCSD energy : -199.2786619380894422 Iter. 5: Coupled cluster CCSD energy : -199.2786862475835505 Iter. 6: Coupled cluster CCSD energy : -199.2786710072757330 Iter. 7: Coupled cluster CCSD energy : -199.2786675269503007 Iter. 8: Coupled cluster CCSD energy : -199.2786666035877090 Iter. 9: Coupled cluster CCSD energy : -199.2786663100357600 Iter. 10: Coupled cluster CCSD energy : -199.2786662539098756 Iter. 11: Coupled cluster CCSD energy : -199.2786662163368874 Iter. 12: Coupled cluster CCSD energy : -199.2786662141777470 CCSD energy converged to within 0.10D-07 is -199.278666214178 Final 2-norm of the CC vector function: 1.77534992D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total RSTAR energy: -199.2806967409 Total CCSD energy: -199.2786662142 +--------------------------------------------+ ! 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 0.6242494541 16.9866917372 2 0.6327694779 17.2185333795 3 0.9715523656 26.4372847008 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.654416760121165 @@ 1 2 -198.645896736278445 @@ 1 3 -198.307113848565677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2998 % Double Excitation Contribution : 99.7002 % ||T1||/||T2|| : 0.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.014943 | | 3 3 | 1 1 | 34 | | -0.014943 | | 6 6 | 1 1 | 55 | | -0.034071 | | 7 7 | 1 1 | 62 | | 0.034071 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613401 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.613401 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.290011 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.290011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.010951 Printed all double excitations greater than 0.199700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0903 % Double Excitation Contribution : 98.9097 % ||T1||/||T2|| : 0.1050 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 | | 0.087050 | | 6 6 | 1 1 | 55 | | -0.034229 | | 7 7 | 1 1 | 62 | | -0.034229 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.603961 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.603961 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.301364 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.020884 Printed all double excitations greater than 0.198907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7221 % Double Excitation Contribution : 21.2779 % ||T1||/||T2|| : 1.9235 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 | | -0.855103 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.112492 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.339868 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123478 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.123294 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.123294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.177451 Printed all double excitations greater than 0.092256 -------------------------- 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 0.9259480164 25.1963272318 2 1.0081143943 27.4321881099 3 1.0643946740 28.9636524244 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.352718197809736 @@ 1 2 -198.270551819913806 @@ 1 3 -198.214271540210660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3304 % Double Excitation Contribution (+/-): 0.2188 % / 1.4508 % ||T1||/||T2|| : 7.6742 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 | | 0.935741 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.051436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1164 % Double Excitation Contribution (+/-): 0.3069 % / 0.5766 % ||T1||/||T2|| : 10.5915 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 | | 0.442731 | | 2 2 | 1 1 | 27 | | 0.412332 | | 3 3 | 1 1 | 34 | | 0.412332 | | 6 6 | 1 1 | 55 | | 0.443566 | | 7 7 | 1 1 | 62 | | 0.443566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004636 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007550 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006687 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.006081 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.004295 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007550 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006687 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.006081 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.004295 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005296 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.014199 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.006494 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.003893 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003821 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009069 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006559 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004587 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003821 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009069 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006559 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004587 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.010662 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.003989 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | -0.005776 | | 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003780 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.012458 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.003989 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.012458 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | -0.005776 | | 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003780 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.004157 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.004157 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.014028 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003942 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.005983 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.012894 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.015064 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (+) 3095 | 0.003963 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | -0.005276 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.005312 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.008238 | | 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | 0.003772 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | -0.004103 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | 0.004103 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.006169 | | 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | 0.004286 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003942 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.005983 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.012894 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.015064 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (+) 4700 | 0.003963 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | -0.005276 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.005312 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | 0.004103 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.008238 | | 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | 0.003772 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | 0.004103 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.006169 | | 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | 0.004286 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.006843 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.006843 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.015056 | | 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | 0.006234 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.016672 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.005993 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.012268 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.015188 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005318 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.006640 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.005993 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.012268 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.015188 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005318 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.006640 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014682 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006929 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.008204 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.015024 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007963 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.008204 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.015024 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007963 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.005423 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004374 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004420 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004374 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004420 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.008735 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | -0.004558 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.009858 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.006845 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | -0.004558 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.009858 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.006845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.003760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0840 % Double Excitation Contribution (+/-): 0.1834 % / 0.7327 % ||T1||/||T2|| : 10.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.465867 | | 3 3 | 1 1 | 34 | | 0.465867 | | 6 6 | 1 1 | 55 | | -0.526133 | | 7 7 | 1 1 | 62 | | 0.526133 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.020409 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.019590 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.019590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019142 ******************************************************************************* -------------------------- 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 0.2261297662 6.1533039493 2 0.9320969672 25.3636486963 3 1.0254980319 27.9052209532 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.052536447980287 @@ 2 2 -198.346569246947098 @@ 2 3 -198.253168182255791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8550 % Double Excitation Contribution : 5.1450 % ||T1||/||T2|| : 4.2938 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 | | 0.962007 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159702 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046990 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6857 % Double Excitation Contribution : 5.3143 % ||T1||/||T2|| : 4.2210 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 | | 0.197329 | | 5 6 | 2 1 | 39 | | 0.940131 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058430 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.047661 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084311 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048077 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.057265 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.048195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2582 % Double Excitation Contribution : 7.7418 % ||T1||/||T2|| : 3.4521 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 | | 0.940704 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.060361 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.064180 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178972 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055648 ******************************************************************************* -------------------------- 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 0.1747090719 4.7540756801 2 0.9038567649 24.5951937015 3 1.0015566239 27.2537420999 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.103957142288465 @@ 2 2 -198.374809449241582 @@ 2 3 -198.277109590315803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7325 % Double Excitation Contribution (+/-): 0.1971 % / 1.0704 % ||T1||/||T2|| : 8.8257 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 | | 0.978904 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063210 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5230 % Double Excitation Contribution (+/-): 0.3304 % / 1.1466 % ||T1||/||T2|| : 8.1674 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 | | 0.376529 | | 5 6 | 2 1 | 39 | | 0.900936 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.027675 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033997 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.039463 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6708 % Double Excitation Contribution (+/-): 0.7480 % / 2.5812 % ||T1||/||T2|| : 5.3886 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 | | 0.896319 | | 5 6 | 2 1 | 39 | | -0.339205 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059156 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.080089 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.093812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 ******************************************************************************* -------------------------- 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 0.2261297662 6.1533039493 2 0.9320969672 25.3636486963 3 1.0254980319 27.9052209532 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.052536447980287 @@ 3 2 -198.346569246947098 @@ 3 3 -198.253168182255791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8550 % Double Excitation Contribution : 5.1450 % ||T1||/||T2|| : 4.2938 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 | | 0.962007 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046990 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046884 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194787 Printed all double excitations greater than 0.045365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6857 % Double Excitation Contribution : 5.3143 % ||T1||/||T2|| : 4.2210 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 | | 0.197329 | | 5 7 | 2 1 | 42 | | 0.940131 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058430 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.047661 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084311 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048077 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.048195 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.057265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2582 % Double Excitation Contribution : 7.7418 % ||T1||/||T2|| : 3.4521 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 | | 0.940704 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.060361 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.064180 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178972 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055648 ******************************************************************************* -------------------------- 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 0.1747090719 4.7540756801 2 0.9038567649 24.5951937015 3 1.0015566239 27.2537420999 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.103957142288465 @@ 3 2 -198.374809449241582 @@ 3 3 -198.277109590315803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7325 % Double Excitation Contribution (+/-): 0.1971 % / 1.0704 % ||T1||/||T2|| : 8.8257 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 | | 0.978904 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063210 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5230 % Double Excitation Contribution (+/-): 0.3304 % / 1.1466 % ||T1||/||T2|| : 8.1674 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 | | 0.376529 | | 5 7 | 2 1 | 42 | | 0.900936 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.027675 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033997 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.039463 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6708 % Double Excitation Contribution (+/-): 0.7480 % / 2.5812 % ||T1||/||T2|| : 5.3886 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 | | 0.896319 | | 5 7 | 2 1 | 42 | | -0.339205 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059156 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.080089 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.093812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 ******************************************************************************* -------------------------- 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 0.6242493825 16.9866897888 2 1.1010525873 29.9611649875 3 1.1036532446 30.0319324726 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.654416831723665 @@ 4 2 -198.177613626912375 @@ 4 3 -198.175012969604722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1560 % Double Excitation Contribution : 99.8440 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.010774 | | 3 2 | 1 1 | 7 | | 0.010774 | | 6 7 | 1 1 | 31 | | -0.024573 | | 7 6 | 1 1 | 24 | | -0.024573 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884924 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.418394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.007898 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9223 % Double Excitation Contribution : 3.0777 % ||T1||/||T2|| : 5.6118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.426368 | | 3 2 | 1 1 | 7 | | -0.426368 | | 6 7 | 1 1 | 31 | | 0.549330 | | 7 6 | 1 1 | 24 | | -0.549330 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.042221 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0549 % Double Excitation Contribution : 5.9451 % ||T1||/||T2|| : 3.9775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.424872 | | 3 2 | 1 1 | 7 | | 0.424872 | | 6 7 | 1 1 | 31 | | 0.537512 | | 7 6 | 1 1 | 24 | | 0.537512 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.144254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193964 Printed all double excitations greater than 0.048765 ******************************************************************************* -------------------------- 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 0.6077058777 16.5365181255 2 1.0643930477 28.9636081723 3 1.0904568121 29.6728392779 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.670960336448360 @@ 4 2 -198.214273166443519 @@ 4 3 -198.188209402096248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5946 % Double Excitation Contribution (+/-): 0.1227 % / 99.2827 % ||T1||/||T2|| : 0.0773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.017210 | | 3 2 | 1 1 | 7 | | 0.017210 | | 6 7 | 1 1 | 31 | | 0.049267 | | 7 6 | 1 1 | 24 | | -0.049267 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.903366 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.368154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.015421 Printed all double excitations greater than 0.199405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0840 % Double Excitation Contribution (+/-): 0.1837 % / 0.7324 % ||T1||/||T2|| : 10.4003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.465875 | | 3 2 | 1 1 | 7 | | 0.465875 | | 6 7 | 1 1 | 31 | | 0.526125 | | 7 6 | 1 1 | 24 | | 0.526125 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.019565 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.019565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2666 % Double Excitation Contribution (+/-): 0.1622 % / 8.5713 % ||T1||/||T2|| : 3.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.454934 | | 3 2 | 1 1 | 7 | | 0.454934 | | 6 7 | 1 1 | 31 | | -0.498232 | | 7 6 | 1 1 | 24 | | 0.498232 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.088584 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.250853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059105 ******************************************************************************* -------------------------- 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 0.6226989482 16.9445003263 2 0.9743983572 26.5147280712 3 1.0520886054 28.6287872641 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.655967265987812 @@ 5 2 -198.304267856981483 @@ 5 3 -198.226577608792240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5887 % Double Excitation Contribution : 4.4113 % ||T1||/||T2|| : 4.6550 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 | | 0.202785 | | 3 7 | 1 1 | 63 | | 0.202785 | | 5 1 | 1 2 | 15 | | 0.917261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117801 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.046909 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.046909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195539 Printed all double excitations greater than 0.042006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2675 % Double Excitation Contribution : 4.7325 % ||T1||/||T2|| : 4.4867 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 | | 0.685333 | | 3 7 | 1 1 | 63 | | -0.685333 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075442 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.075442 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062281 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062281 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049245 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.049245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195210 Printed all double excitations greater than 0.043509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8889 % Double Excitation Contribution : 12.1111 % ||T1||/||T2|| : 2.6939 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 | | 0.557625 | | 3 7 | 1 1 | 63 | | 0.557625 | | 5 1 | 1 1 | 1 | | -0.257640 | | 5 1 | 1 2 | 15 | | -0.204409 | | 5 1 | 2 2 | 16 | | -0.372590 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075755 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.075755 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.097440 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.163595 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.163595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.187498 Printed all double excitations greater than 0.069602 ******************************************************************************* -------------------------- 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 0.3473642272 9.4522614484 2 0.6863863453 18.6775225576 3 0.6889390452 18.7469850573 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.931301986932908 @@ 5 2 -198.592279868909770 @@ 5 3 -198.589727168937458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.1199 % / 0.4563 % ||T1||/||T2|| : 13.1359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.977825 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004046 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009480 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011574 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008079 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005363 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004128 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003228 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008444 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003491 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004931 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013789 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004635 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004621 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004621 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013394 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006527 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005472 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006352 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006352 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010016 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003390 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003390 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010496 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008950 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006440 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003760 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008444 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008255 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004787 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004298 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004207 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005602 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006966 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003145 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003707 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004298 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004207 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003922 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005602 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006966 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003145 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003707 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003871 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006438 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003186 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005705 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003124 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003871 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006438 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005149 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003337 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005164 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003510 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004535 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003043 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003712 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003337 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005164 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003510 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004535 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003043 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003712 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003579 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003222 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003291 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003218 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006404 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003898 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005488 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003080 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004392 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003745 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004727 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004523 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003461 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003397 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007951 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010277 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003898 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005488 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003080 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004392 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003745 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004727 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004523 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003461 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003397 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007951 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010277 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007944 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003072 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003072 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004430 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004107 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009358 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003059 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004994 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003488 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005443 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003684 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005495 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006040 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004205 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003072 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007944 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003072 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004430 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004107 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009358 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003059 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004994 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003488 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005443 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003684 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005495 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006040 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.003036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2232 % Double Excitation Contribution (+/-): 0.1192 % / 98.6576 % ||T1||/||T2|| : 0.1113 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 | | 0.072001 | | 3 7 | 1 1 | 63 | | -0.072001 | | 6 2 | 1 1 | 29 | | -0.026035 | | 7 3 | 1 1 | 36 | | 0.026035 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.689646 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.022120 Printed all double excitations greater than 0.198773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6979 % Double Excitation Contribution (+/-): 0.1144 % / 98.1876 % ||T1||/||T2|| : 0.1314 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 | | -0.080183 | | 3 7 | 1 1 | 63 | | -0.080183 | | 5 1 | 1 1 | 1 | | -0.035572 | | 5 1 | 1 2 | 15 | | -0.035160 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.687852 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.687852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.026061 Printed all double excitations greater than 0.198295 ******************************************************************************* -------------------------- 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 0.3804530137 10.3526531290 2 0.8488912708 23.0995065235 3 0.9521368079 25.9089605000 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.898213200501345 @@ 6 2 -198.429774943330699 @@ 6 3 -198.326529406284379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1761 % Double Excitation Contribution : 9.8239 % ||T1||/||T2|| : 3.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.938333 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.253120 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065026 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3133 % Double Excitation Contribution : 4.6867 % ||T1||/||T2|| : 4.5097 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 | | 0.965718 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.105568 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053359 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047453 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1921 % Double Excitation Contribution : 88.8079 % ||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 | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.196463 | | 5 2 | 1 1 | 15 | | 0.240084 | | 5 2 | 2 1 | 16 | | -0.100870 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.894208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.066909 Printed all double excitations greater than 0.188476 ******************************************************************************* -------------------------- 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 0.3485810969 9.4853741564 2 0.8259859082 22.4762199003 3 0.8833928711 24.0383428252 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.930085117265349 @@ 6 2 -198.452680305968215 @@ 6 3 -198.395273343029629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1284 % Double Excitation Contribution (+/-): 0.1737 % / 1.6979 % ||T1||/||T2|| : 7.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.976463 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.029089 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097210 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2776 % Double Excitation Contribution (+/-): 0.4094 % / 1.3130 % ||T1||/||T2|| : 7.5537 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 | | 0.973437 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052151 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.053245 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5199 % Double Excitation Contribution (+/-): 2.2953 % / 76.1849 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 39 | | -0.098618 | | 1 6 | 2 1 | 40 | | 0.289005 | | 5 2 | 1 1 | 15 | | 0.303581 | | 5 2 | 2 1 | 16 | | -0.118728 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.828099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.092779 Printed all double excitations greater than 0.177178 ******************************************************************************* -------------------------- 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 0.3804530137 10.3526531290 2 0.8488912708 23.0995065235 3 0.9521368079 25.9089605000 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.898213200501345 @@ 7 2 -198.429774943330699 @@ 7 3 -198.326529406284379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1761 % Double Excitation Contribution : 9.8239 % ||T1||/||T2|| : 3.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.938333 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065026 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.253120 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.189922 Printed all double excitations greater than 0.062686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3133 % Double Excitation Contribution : 4.6867 % ||T1||/||T2|| : 4.5097 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 | | 0.965718 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.105568 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053359 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047453 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1921 % Double Excitation Contribution : 88.8079 % ||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 | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.196463 | | 5 3 | 1 1 | 18 | | 0.240084 | | 5 3 | 2 1 | 19 | | -0.100870 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.894208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.066909 Printed all double excitations greater than 0.188476 ******************************************************************************* -------------------------- 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 0.3485810969 9.4853741564 2 0.8259859082 22.4762199003 3 0.8833928711 24.0383428252 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.930085117265349 @@ 7 2 -198.452680305968215 @@ 7 3 -198.395273343029629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1284 % Double Excitation Contribution (+/-): 0.1737 % / 1.6979 % ||T1||/||T2|| : 7.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.976463 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.029089 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097210 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198120 Printed all double excitations greater than 0.027361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2776 % Double Excitation Contribution (+/-): 0.4094 % / 1.3130 % ||T1||/||T2|| : 7.5537 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 | | 0.973437 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052151 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.053245 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5199 % Double Excitation Contribution (+/-): 2.2953 % / 76.1849 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 42 | | -0.098618 | | 1 7 | 2 1 | 43 | | 0.289005 | | 5 3 | 1 1 | 18 | | 0.303581 | | 5 3 | 2 1 | 19 | | -0.118728 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.828099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.092779 Printed all double excitations greater than 0.177178 ******************************************************************************* -------------------------- 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 0.6830910617 18.5878533292 2 0.9743997632 26.5147663313 3 0.9750297472 26.5319090671 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.595575152518194 @@ 8 2 -198.304266450950990 @@ 8 3 -198.303636466982312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2842 % Double Excitation Contribution : 99.7158 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.034226 | | 3 6 | 1 1 | 24 | | -0.034226 | | 6 3 | 1 1 | 14 | | -0.013772 | | 7 2 | 1 1 | 7 | | 0.013772 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.693296 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010662 Printed all double excitations greater than 0.199716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2679 % Double Excitation Contribution : 4.7321 % ||T1||/||T2|| : 4.4869 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 | | 0.685333 | | 3 6 | 1 1 | 24 | | 0.685333 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.075436 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.075436 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049253 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.043507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9129 % Double Excitation Contribution : 4.0871 % ||T1||/||T2|| : 4.8443 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 | | -0.686915 | | 3 6 | 1 1 | 24 | | 0.686915 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.076193 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.076193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040433 ******************************************************************************* -------------------------- 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 0.6863864175 18.6775245232 2 0.9499118357 25.8484159269 3 0.9716444512 26.4397904768 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.592279796674774 @@ 8 2 -198.328754378475111 @@ 8 3 -198.307021762986267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2231 % Double Excitation Contribution (+/-): 0.1191 % / 98.6578 % ||T1||/||T2|| : 0.1113 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 | | -0.071998 | | 3 6 | 1 1 | 24 | | -0.071998 | | 6 3 | 1 1 | 14 | | 0.026033 | | 7 2 | 1 1 | 7 | | 0.026033 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.689648 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.689648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.022119 Printed all double excitations greater than 0.198773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6892 % Double Excitation Contribution (+/-): 0.3517 % / 0.9591 % ||T1||/||T2|| : 8.6769 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 | | 0.691854 | | 3 6 | 1 1 | 24 | | 0.691854 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037844 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.037844 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.029457 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198685 Printed all double excitations greater than 0.022898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8182 % Double Excitation Contribution (+/-): 0.3944 % / 1.7873 % ||T1||/||T2|| : 6.6958 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 | | -0.693283 | | 3 6 | 1 1 | 24 | | 0.693283 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037891 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.037891 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.057875 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.057875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197806 Printed all double excitations greater than 0.029542 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2786662141777470 Iter. 1: Coupled cluster CC3 energy : -199.2952996262470720 Iter. 2: Coupled cluster CC3 energy : -199.2943616542985978 Iter. 3: Coupled cluster CC3 energy : -199.2951326075067300 Iter. 4: Coupled cluster CC3 energy : -199.2951912477326744 Iter. 5: Coupled cluster CC3 energy : -199.2951710047804283 Iter. 6: Coupled cluster CC3 energy : -199.2951702022689631 Iter. 7: Coupled cluster CC3 energy : -199.2951710910108716 Iter. 8: Coupled cluster CC3 energy : -199.2951703862087811 Iter. 9: Coupled cluster CC3 energy : -199.2951705584587216 Iter. 10: Coupled cluster CC3 energy : -199.2951704679413751 Iter. 11: Coupled cluster CC3 energy : -199.2951705040029253 Iter. 12: Coupled cluster CC3 energy : -199.2951705065120223 CC3 energy converged to within 0.10D-07 is -199.295170506512 Final 2-norm of the CC vector function: 1.49735439D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7590257569 Total RSTAR energy: -199.2786662142 Total CC3 energy: -199.2951705065 +--------------------------------------------+ ! 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= 0.971552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4612825653 12.5521371142 2 0.4776460421 12.9974099670 3 0.8981138901 24.4389221291 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.833887941196480 @@ 1 2 -198.817524464447132 @@ 1 3 -198.397056616363471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1567 % Double Excitation Contribution : 99.8433 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.009737 | | 3 3 | 1 1 | 34 | | -0.009737 | | 6 6 | 1 1 | 55 | | -0.024221 | | 7 7 | 1 1 | 62 | | 0.024221 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.634103 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.634103 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.242207 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.242207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.007918 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6009 % Double Excitation Contribution : 99.3991 % ||T1||/||T2|| : 0.0777 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 | | 0.064886 | | 6 6 | 1 1 | 55 | | -0.024388 | | 7 7 | 1 1 | 62 | | -0.024388 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.618523 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.618523 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.272053 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.272053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.015503 Printed all double excitations greater than 0.199398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7775 % Double Excitation Contribution : 49.2225 % ||T1||/||T2|| : 1.0157 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 | | -0.693127 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482816 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145215 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.287619 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.287619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.142517 Printed all double excitations greater than 0.140318 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= 0.898114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463648 12.616493 2 0.479796 13.055917 3 0.899903 24.487615 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= 0.899903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463593 12.615009 2 0.479747 13.054567 3 0.899875 24.486852 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.395295237179084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1586 % Double Excitation Contribution : 99.8414 % ||T1||/||T2|| : 0.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.009810 | | 3 3 | 1 1 | 34 | | -0.009810 | | 6 6 | 1 1 | 55 | | -0.024382 | | 7 7 | 1 1 | 62 | | 0.024382 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.633417 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.633417 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.243704 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.007965 Printed all double excitations greater than 0.199841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6036 % Double Excitation Contribution : 99.3964 % ||T1||/||T2|| : 0.0779 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 | | 0.064963 | | 6 6 | 1 1 | 55 | | -0.024524 | | 7 7 | 1 1 | 62 | | -0.024524 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.617994 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617994 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.273076 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.273076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.015538 Printed all double excitations greater than 0.199396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4409 % Double Excitation Contribution : 48.5591 % ||T1||/||T2|| : 1.0292 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 | | -0.697606 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482545 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145682 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.282573 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.282573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.143445 Printed all double excitations greater than 0.139369 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= 0.479747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475623 12.942357 2 0.490775 13.354657 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= 0.490775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475333 12.934478 2 0.490509 13.347426 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= 0.490509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475340 12.934662 2 0.490515 13.347595 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.804655404158666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1672 % Double Excitation Contribution : 99.8328 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.010218 | | 3 3 | 1 1 | 34 | | -0.010218 | | 6 6 | 1 1 | 55 | | -0.025074 | | 7 7 | 1 1 | 62 | | 0.025074 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630251 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630251 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250575 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.008177 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6179 % Double Excitation Contribution : 99.3821 % ||T1||/||T2|| : 0.0788 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 | | 0.065415 | | 6 6 | 1 1 | 55 | | -0.025178 | | 7 7 | 1 1 | 62 | | -0.025178 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615555 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615555 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.277752 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.015721 Printed all double excitations greater than 0.199381 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475737 12.945475 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475727 12.945203 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.819443024402204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1675 % Double Excitation Contribution : 99.8325 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.010222 | | 3 3 | 1 1 | 34 | | -0.010222 | | 6 6 | 1 1 | 55 | | -0.025102 | | 7 7 | 1 1 | 62 | | 0.025102 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630157 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630157 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250764 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.008184 Printed all double excitations greater than 0.199832 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.064395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9223266950 25.0977860640 2 1.0077655069 27.4226944009 3 1.0639077867 28.9504035478 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.372843811540747 @@ 1 2 -198.287404999645673 @@ 1 3 -198.231262719814453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8190 % Double Excitation Contribution (+/-): 0.2837 % / 1.8973 % ||T1||/||T2|| : 6.6971 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 | | 0.937488 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8568 % Double Excitation Contribution (+/-): 0.3720 % / 0.7712 % ||T1||/||T2|| : 9.2992 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 | | 0.451096 | | 2 2 | 1 1 | 27 | | 0.414828 | | 3 3 | 1 1 | 34 | | 0.414828 | | 6 6 | 1 1 | 55 | | 0.439161 | | 7 7 | 1 1 | 62 | | 0.439161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.2249 % / 0.9767 % ||T1||/||T2|| : 9.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.473434 | | 3 3 | 1 1 | 34 | | 0.473434 | | 6 6 | 1 1 | 55 | | -0.517953 | | 7 7 | 1 1 | 62 | | 0.517953 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.063908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922327 25.097787 2 1.007765 27.422684 3 1.063907 28.950389 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.231263239291764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8191 % Double Excitation Contribution (+/-): 0.2837 % / 1.8973 % ||T1||/||T2|| : 6.6971 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 | | 0.937487 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8568 % Double Excitation Contribution (+/-): 0.3720 % / 0.7712 % ||T1||/||T2|| : 9.2992 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 | | 0.451096 | | 2 2 | 1 1 | 27 | | 0.414828 | | 3 3 | 1 1 | 34 | | 0.414828 | | 6 6 | 1 1 | 55 | | 0.439161 | | 7 7 | 1 1 | 62 | | 0.439161 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7984 % Double Excitation Contribution (+/-): 0.2249 % / 0.9767 % ||T1||/||T2|| : 9.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.473434 | | 3 3 | 1 1 | 34 | | 0.473434 | | 6 6 | 1 1 | 55 | | -0.517953 | | 7 7 | 1 1 | 62 | | 0.517953 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922442 25.100911 2 1.007773 27.422899 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.287397489420925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8268 % Double Excitation Contribution (+/-): 0.2827 % / 1.8906 % ||T1||/||T2|| : 6.7093 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 | | 0.937421 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059483 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029520 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.197815 Printed all double excitations greater than 0.029484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8604 % Double Excitation Contribution (+/-): 0.3710 % / 0.7687 % ||T1||/||T2|| : 9.3139 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 | | 0.450999 | | 2 2 | 1 1 | 27 | | 0.414801 | | 3 3 | 1 1 | 34 | | 0.414801 | | 6 6 | 1 1 | 55 | | 0.439166 | | 7 7 | 1 1 | 62 | | 0.439166 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021452 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021351 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922606 25.105390 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.922606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.922606 25.105390 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.372564385345925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8382 % Double Excitation Contribution (+/-): 0.2809 % / 1.8808 % ||T1||/||T2|| : 6.7275 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 | | 0.937324 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.197826 Printed all double excitations greater than 0.029406 ******************************************************************************* -------------------------- 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= 1.025498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229203303 6.0659707569 2 0.9283662386 25.2621304056 3 0.9451696368 25.7193741317 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.072250176179722 @@ 2 2 -198.366804267930519 @@ 2 3 -198.350000869669515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2577 % Double Excitation Contribution : 6.7423 % ||T1||/||T2|| : 3.7191 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 | | 0.953640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.194305 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193140 Printed all double excitations greater than 0.051932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3519 % Double Excitation Contribution : 11.6481 % ||T1||/||T2|| : 2.7541 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 | | 0.912634 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.082637 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074083 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.213027 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075552 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.187991 Printed all double excitations greater than 0.068259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9370 % Double Excitation Contribution : 94.0630 % ||T1||/||T2|| : 0.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | 0.061759 | | 5 6 | 1 1 | 38 | | 0.181065 | | 5 6 | 2 1 | 39 | | 0.127325 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.228815 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.906116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.048732 Printed all double excitations greater than 0.193972 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= 0.945170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223063 6.069864 2 0.928449 25.264391 3 0.947505 25.782917 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= 0.947505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223060 6.069771 2 0.928450 25.264410 3 0.947437 25.781079 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.347733272095837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2867 % Double Excitation Contribution : 6.7133 % ||T1||/||T2|| : 3.7277 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 | | 0.953802 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193723 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193170 Printed all double excitations greater than 0.051820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3763 % Double Excitation Contribution : 10.6237 % ||T1||/||T2|| : 2.9005 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 | | 0.917683 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.076520 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074273 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.188576 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.079307 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071448 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189078 Printed all double excitations greater than 0.065188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6556 % Double Excitation Contribution : 94.3444 % ||T1||/||T2|| : 0.2448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | 0.063210 | | 5 6 | 1 1 | 38 | | 0.179753 | | 5 6 | 2 1 | 39 | | 0.117156 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.230234 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.907461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.047563 Printed all double excitations greater than 0.194262 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= 0.928450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223093 6.070673 2 0.928467 25.264861 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.366703926574530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2935 % Double Excitation Contribution : 6.7065 % ||T1||/||T2|| : 3.7297 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 | | 0.953839 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193584 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5732 % Double Excitation Contribution : 10.4268 % ||T1||/||T2|| : 2.9310 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 | | 0.918578 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.075257 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074325 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183557 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080021 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071349 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189286 Printed all double excitations greater than 0.064581 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224232 6.101666 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224231 6.101628 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 -199.070939811422079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5059 % Double Excitation Contribution : 6.4941 % ||T1||/||T2|| : 3.7945 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 | | 0.955022 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.189272 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050967 ******************************************************************************* -------------------------- 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= 1.001557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1733422122 4.7168815359 2 0.8955159934 24.3682297625 3 0.9017327562 24.5373964848 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.121828294313872 @@ 2 2 -198.399654513115252 @@ 2 3 -198.393437750272057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4010 % Double Excitation Contribution (+/-): 0.2207 % / 1.3783 % ||T1||/||T2|| : 7.8447 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 | | 0.976953 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.077100 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025400 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7485 % Double Excitation Contribution (+/-): 2.7299 % / 66.5215 % ||T1||/||T2|| : 0.6663 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 | | 0.237477 | | 5 6 | 1 1 | 38 | | 0.245544 | | 5 6 | 2 1 | 39 | | 0.400127 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.773661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.110903 Printed all double excitations greater than 0.166435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8106 % Double Excitation Contribution (+/-): 0.5054 % / 5.6841 % ||T1||/||T2|| : 3.8931 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 | | 0.347323 | | 5 6 | 2 1 | 39 | | 0.889806 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.052845 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.193527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193712 Printed all double excitations greater than 0.049757 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= 0.901733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720793 2 0.898111 24.438833 3 0.902157 24.548933 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= 0.902157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720791 2 0.898102 24.438592 3 0.902155 24.548882 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.393015665396149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4090 % Double Excitation Contribution (+/-): 0.2202 % / 1.3708 % ||T1||/||T2|| : 7.8648 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 | | 0.977013 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076787 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0867 % Double Excitation Contribution (+/-): 2.2023 % / 49.7110 % ||T1||/||T2|| : 0.9624 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 | | 0.293647 | | 5 6 | 1 1 | 38 | | 0.244468 | | 5 6 | 2 1 | 39 | | 0.556334 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.138689 Printed all double excitations greater than 0.144102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4271 % Double Excitation Contribution (+/-): 0.7216 % / 13.8513 % ||T1||/||T2|| : 2.4212 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 | | 0.317966 | | 5 6 | 2 1 | 39 | | 0.854122 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.079561 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.336004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184854 Printed all double excitations greater than 0.076349 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= 0.898102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720804 2 0.898167 24.440376 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.397003199019110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4091 % Double Excitation Contribution (+/-): 0.2202 % / 1.3707 % ||T1||/||T2|| : 7.8651 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 | | 0.977014 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076779 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0871 % Double Excitation Contribution (+/-): 2.2023 % / 49.7105 % ||T1||/||T2|| : 0.9624 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 | | 0.293646 | | 5 6 | 1 1 | 38 | | 0.244490 | | 5 6 | 2 1 | 39 | | 0.556329 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.138690 Printed all double excitations greater than 0.144101 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174458 4.747235 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174458 4.747234 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.120712868302746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4565 % Double Excitation Contribution (+/-): 0.2171 % / 1.3264 % ||T1||/||T2|| : 7.9868 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 | | 0.977365 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.074940 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025029 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024847 ******************************************************************************* -------------------------- 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= 1.025498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229203303 6.0659707569 2 0.9283662386 25.2621304056 3 0.9451696368 25.7193741317 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.072250176179722 @@ 3 2 -198.366804267930519 @@ 3 3 -198.350000869669515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2577 % Double Excitation Contribution : 6.7423 % ||T1||/||T2|| : 3.7191 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 | | 0.953640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054061 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.194305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193140 Printed all double excitations greater than 0.051932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3519 % Double Excitation Contribution : 11.6481 % ||T1||/||T2|| : 2.7541 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 | | 0.912634 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.082637 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074083 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075552 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.213027 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.187991 Printed all double excitations greater than 0.068259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9370 % Double Excitation Contribution : 94.0630 % ||T1||/||T2|| : 0.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | 0.061759 | | 5 7 | 1 1 | 41 | | 0.181065 | | 5 7 | 2 1 | 42 | | 0.127325 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.228815 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.906116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.048732 Printed all double excitations greater than 0.193972 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= 0.945170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223063 6.069864 2 0.928449 25.264391 3 0.947505 25.782917 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= 0.947505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223060 6.069771 2 0.928450 25.264410 3 0.947437 25.781079 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.347733272095837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2867 % Double Excitation Contribution : 6.7133 % ||T1||/||T2|| : 3.7277 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 | | 0.953802 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053962 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193170 Printed all double excitations greater than 0.051820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3763 % Double Excitation Contribution : 10.6237 % ||T1||/||T2|| : 2.9005 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 | | 0.917683 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.076520 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074273 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.079307 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.188576 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065617 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.189078 Printed all double excitations greater than 0.065188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6556 % Double Excitation Contribution : 94.3444 % ||T1||/||T2|| : 0.2448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | 0.063210 | | 5 7 | 1 1 | 41 | | 0.179753 | | 5 7 | 2 1 | 42 | | 0.117156 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.230234 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.907461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.047563 Printed all double excitations greater than 0.194262 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= 0.928450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223093 6.070673 2 0.928467 25.264861 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.366703926574530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2935 % Double Excitation Contribution : 6.7065 % ||T1||/||T2|| : 3.7297 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 | | 0.953839 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053943 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193177 Printed all double excitations greater than 0.051794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5732 % Double Excitation Contribution : 10.4268 % ||T1||/||T2|| : 2.9310 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 | | 0.918578 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.075257 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074325 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080021 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183557 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065606 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.189286 Printed all double excitations greater than 0.064581 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224232 6.101666 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224231 6.101628 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 -199.070939811422079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5059 % Double Excitation Contribution : 6.4941 % ||T1||/||T2|| : 3.7945 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 | | 0.955022 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053210 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.189272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050967 ******************************************************************************* -------------------------- 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= 1.001557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1733422122 4.7168815359 2 0.8955159934 24.3682297625 3 0.9017327562 24.5373964848 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.121828294313872 @@ 3 2 -198.399654513115252 @@ 3 3 -198.393437750272057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4010 % Double Excitation Contribution (+/-): 0.2207 % / 1.3783 % ||T1||/||T2|| : 7.8447 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 | | 0.976953 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025400 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.077100 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7485 % Double Excitation Contribution (+/-): 2.7299 % / 66.5215 % ||T1||/||T2|| : 0.6663 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 | | 0.237477 | | 5 7 | 1 1 | 41 | | 0.245544 | | 5 7 | 2 1 | 42 | | 0.400127 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.773661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.110903 Printed all double excitations greater than 0.166435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8106 % Double Excitation Contribution (+/-): 0.5054 % / 5.6841 % ||T1||/||T2|| : 3.8931 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 | | 0.347323 | | 5 7 | 2 1 | 42 | | 0.889806 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.052845 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.193527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193712 Printed all double excitations greater than 0.049757 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= 0.901733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720793 2 0.898111 24.438833 3 0.902157 24.548933 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= 0.902157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720791 2 0.898102 24.438592 3 0.902155 24.548882 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.393015665396149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4090 % Double Excitation Contribution (+/-): 0.2202 % / 1.3708 % ||T1||/||T2|| : 7.8648 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 | | 0.977013 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076787 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0867 % Double Excitation Contribution (+/-): 2.2023 % / 49.7110 % ||T1||/||T2|| : 0.9624 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 | | 0.293647 | | 5 7 | 1 1 | 41 | | 0.244468 | | 5 7 | 2 1 | 42 | | 0.556334 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.138689 Printed all double excitations greater than 0.144102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4271 % Double Excitation Contribution (+/-): 0.7216 % / 13.8513 % ||T1||/||T2|| : 2.4212 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 | | 0.317966 | | 5 7 | 2 1 | 42 | | 0.854122 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.079561 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.336004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.184854 Printed all double excitations greater than 0.076349 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= 0.898102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173486 4.720804 2 0.898167 24.440376 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.397003199019110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4091 % Double Excitation Contribution (+/-): 0.2202 % / 1.3707 % ||T1||/||T2|| : 7.8651 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 | | 0.977014 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076779 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198403 Printed all double excitations greater than 0.025226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0871 % Double Excitation Contribution (+/-): 2.2023 % / 49.7105 % ||T1||/||T2|| : 0.9624 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 | | 0.293646 | | 5 7 | 1 1 | 41 | | 0.244490 | | 5 7 | 2 1 | 42 | | 0.556329 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.138690 Printed all double excitations greater than 0.144101 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174458 4.747235 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174458 4.747234 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.120712868302746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4565 % Double Excitation Contribution (+/-): 0.2171 % / 1.3264 % ||T1||/||T2|| : 7.9868 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 | | 0.977365 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025029 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.074940 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.103653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4567927707 12.4299635886 2 0.9424742448 25.6460287839 3 1.1009064069 29.9571872162 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.838377735782672 @@ 4 2 -198.352696261686674 @@ 4 3 -198.194264099655300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0799 % Double Excitation Contribution : 99.9201 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.006912 | | 3 2 | 1 1 | 7 | | 0.006912 | | 6 7 | 1 1 | 31 | | -0.017277 | | 7 6 | 1 1 | 24 | | -0.017277 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916390 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.005652 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8812 % Double Excitation Contribution : 99.1188 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.059283 | | 3 2 | 1 1 | 7 | | 0.059283 | | 6 7 | 1 1 | 31 | | 0.028173 | | 7 6 | 1 1 | 24 | | 0.028173 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340050 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.018774 Printed all double excitations greater than 0.199117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0121 % Double Excitation Contribution : 3.9879 % ||T1||/||T2|| : 4.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.434478 | | 3 2 | 1 1 | 7 | | -0.434478 | | 6 7 | 1 1 | 31 | | 0.538734 | | 7 6 | 1 1 | 24 | | -0.538734 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039939 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.100906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456889 12.432595 2 0.942649 25.650793 3 1.100905 29.957155 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.194265295045938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0799 % Double Excitation Contribution : 99.9201 % ||T1||/||T2|| : 0.0283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.006912 | | 3 2 | 1 1 | 7 | | 0.006912 | | 6 7 | 1 1 | 31 | | -0.017276 | | 7 6 | 1 1 | 24 | | -0.017276 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916353 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.345081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.005652 Printed all double excitations greater than 0.199920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8817 % Double Excitation Contribution : 99.1183 % ||T1||/||T2|| : 0.0943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.059302 | | 3 2 | 1 1 | 7 | | 0.059302 | | 6 7 | 1 1 | 31 | | 0.028182 | | 7 6 | 1 1 | 24 | | 0.028182 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340136 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.018780 Printed all double excitations greater than 0.199116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0121 % Double Excitation Contribution : 3.9879 % ||T1||/||T2|| : 4.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.434478 | | 3 2 | 1 1 | 7 | | -0.434478 | | 6 7 | 1 1 | 31 | | 0.538734 | | 7 6 | 1 1 | 24 | | -0.538734 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039939 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= 0.942649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462224 12.577750 2 0.952234 25.911601 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= 0.952234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461913 12.569301 2 0.951681 25.896551 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= 0.951681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461931 12.569790 2 0.951713 25.897422 Converged root to diff. -0.000032 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.343457739810560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0818 % Double Excitation Contribution : 99.9182 % ||T1||/||T2|| : 0.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.007045 | | 3 2 | 1 1 | 7 | | 0.007045 | | 6 7 | 1 1 | 31 | | -0.017504 | | 7 6 | 1 1 | 24 | | -0.017504 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.914326 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.349943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.005721 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0159 % Double Excitation Contribution : 98.9841 % ||T1||/||T2|| : 0.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.063258 | | 3 2 | 1 1 | 7 | | 0.063258 | | 6 7 | 1 1 | 31 | | 0.031264 | | 7 6 | 1 1 | 24 | | 0.031264 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.343819 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.906825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.020159 Printed all double excitations greater than 0.198981 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476084 12.954895 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475717 12.944919 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475727 12.945179 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.819443918062206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0871 % Double Excitation Contribution : 99.9129 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.007380 | | 3 2 | 1 1 | 7 | | 0.007380 | | 6 7 | 1 1 | 31 | | -0.018104 | | 7 6 | 1 1 | 24 | | -0.018104 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.909257 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.361843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.005904 Printed all double excitations greater than 0.199913 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.090457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4318233091 11.7505099736 2 0.8726436573 23.7458418360 3 1.0639100329 28.9504646714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.863347197454146 @@ 4 2 -198.422526849253643 @@ 4 3 -198.231260473562770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2930 % Double Excitation Contribution (+/-): 0.1160 % / 99.5910 % ||T1||/||T2|| : 0.0542 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 | | 0.033665 | | 7 6 | 1 1 | 24 | | -0.033665 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.940050 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.268205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010827 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8315 % Double Excitation Contribution (+/-): 0.1212 % / 98.0473 % ||T1||/||T2|| : 0.1366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.088436 | | 3 2 | 1 1 | 7 | | 0.088436 | | 6 7 | 1 1 | 31 | | -0.031693 | | 7 6 | 1 1 | 24 | | 0.031693 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.263728 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.930268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.027066 Printed all double excitations greater than 0.198160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7962 % Double Excitation Contribution (+/-): 0.2251 % / 0.9788 % ||T1||/||T2|| : 9.0592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.473483 | | 3 2 | 1 1 | 7 | | 0.473483 | | 6 7 | 1 1 | 31 | | 0.517898 | | 7 6 | 1 1 | 24 | | 0.517898 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022698 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022698 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025914 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021944 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.063910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432873 11.779081 2 0.874281 23.790400 3 1.063907 28.950370 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.231263938090990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2946 % Double Excitation Contribution (+/-): 0.1160 % / 99.5894 % ||T1||/||T2|| : 0.0544 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 | | 0.033767 | | 7 6 | 1 1 | 24 | | -0.033767 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.939642 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.269474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010855 Printed all double excitations greater than 0.199705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8667 % Double Excitation Contribution (+/-): 0.1211 % / 98.0122 % ||T1||/||T2|| : 0.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.089204 | | 3 2 | 1 1 | 7 | | 0.089204 | | 6 7 | 1 1 | 31 | | -0.032295 | | 7 6 | 1 1 | 24 | | 0.032295 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.264772 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.929662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.027325 Printed all double excitations greater than 0.198125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7975 % Double Excitation Contribution (+/-): 0.2249 % / 0.9776 % ||T1||/||T2|| : 9.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.473484 | | 3 2 | 1 1 | 7 | | 0.473484 | | 6 7 | 1 1 | 31 | | 0.517903 | | 7 6 | 1 1 | 24 | | 0.517903 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022687 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022687 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025891 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021932 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= 0.874281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439913 11.970655 2 0.885226 24.088228 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= 0.885226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439528 11.960153 2 0.884628 24.071965 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= 0.884628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439549 11.960726 2 0.884660 24.072836 Converged root to diff. -0.000032 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.410510031309627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3043 % Double Excitation Contribution (+/-): 0.1158 % / 99.5800 % ||T1||/||T2|| : 0.0552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.011100 | | 3 2 | 1 1 | 7 | | 0.011100 | | 6 7 | 1 1 | 31 | | 0.034377 | | 7 6 | 1 1 | 24 | | -0.034377 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937078 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.277242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.011032 Printed all double excitations greater than 0.199695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1113 % Double Excitation Contribution (+/-): 0.1206 % / 97.7681 % ||T1||/||T2|| : 0.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.094344 | | 3 2 | 1 1 | 7 | | 0.094344 | | 6 7 | 1 1 | 31 | | -0.036252 | | 7 6 | 1 1 | 24 | | 0.036252 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.271129 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.925740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.029061 Printed all double excitations greater than 0.197877 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453596 12.342972 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453197 12.332122 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453208 12.332430 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.841962025962090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3240 % Double Excitation Contribution (+/-): 0.1155 % / 99.5605 % ||T1||/||T2|| : 0.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.011619 | | 3 2 | 1 1 | 7 | | 0.011619 | | 6 7 | 1 1 | 31 | | 0.035594 | | 7 6 | 1 1 | 24 | | -0.035594 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.932127 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.291723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.011384 Printed all double excitations greater than 0.199676 ******************************************************************************* -------------------------- 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= 1.052089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6111749010 16.6309150497 2 0.8593131657 23.3831007091 3 0.9116853829 24.8082212333 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.683995605545931 @@ 5 2 -198.435857340792836 @@ 5 3 -198.383485123590475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6170 % Double Excitation Contribution : 5.3830 % ||T1||/||T2|| : 4.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.922763 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129253 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.066376 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.066376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.194543 Printed all double excitations greater than 0.046403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2643 % Double Excitation Contribution : 98.7357 % ||T1||/||T2|| : 0.1132 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 | | -0.075060 | | 3 7 | 1 1 | 63 | | 0.075060 | | 6 2 | 1 1 | 29 | | -0.024211 | | 7 3 | 1 1 | 36 | | 0.024211 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.684062 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.684062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.022488 Printed all double excitations greater than 0.198732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7368 % Double Excitation Contribution : 93.2632 % ||T1||/||T2|| : 0.2688 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 | | -0.072027 | | 3 7 | 1 1 | 63 | | -0.072027 | | 5 1 | 1 1 | 1 | | 0.217455 | | 5 1 | 1 2 | 15 | | 0.084991 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.652096 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.652096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.051911 Printed all double excitations greater than 0.193146 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= 0.911685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612028 16.654134 2 0.868698 23.638475 3 0.919718 25.026788 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= 0.919718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611981 16.652856 2 0.868185 23.624511 3 0.919279 25.014845 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= 0.919279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611984 16.652922 2 0.868213 23.625275 3 0.919303 25.015500 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.375867755029844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6531 % Double Excitation Contribution : 5.3469 % ||T1||/||T2|| : 4.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.922486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129181 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065268 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.194580 Printed all double excitations greater than 0.046247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5218 % Double Excitation Contribution : 98.4782 % ||T1||/||T2|| : 0.1243 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 | | -0.082786 | | 3 7 | 1 1 | 63 | | 0.082786 | | 6 2 | 1 1 | 29 | | -0.025515 | | 7 3 | 1 1 | 36 | | 0.025515 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.682575 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.682575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.024672 Printed all double excitations greater than 0.198472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0816 % Double Excitation Contribution : 92.9184 % ||T1||/||T2|| : 0.2761 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 | | -0.077473 | | 3 7 | 1 1 | 63 | | -0.077473 | | 5 1 | 1 1 | 1 | | 0.221749 | | 5 1 | 1 2 | 15 | | 0.083783 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.650232 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.650232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.053223 Printed all double excitations greater than 0.192788 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= 0.868213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612277 16.660909 2 0.871431 23.712834 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= 0.871431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612260 16.660441 2 0.871231 23.707414 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= 0.871231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612261 16.660470 2 0.871244 23.707750 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.423926690440624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6659 % Double Excitation Contribution : 5.3341 % ||T1||/||T2|| : 4.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.922381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129135 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.064900 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.064900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.194593 Printed all double excitations greater than 0.046191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6313 % Double Excitation Contribution : 98.3687 % ||T1||/||T2|| : 0.1288 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 | | -0.085870 | | 3 7 | 1 1 | 63 | | 0.085870 | | 6 2 | 1 1 | 29 | | -0.026025 | | 7 3 | 1 1 | 36 | | 0.026025 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.681982 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.681982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.025544 Printed all double excitations greater than 0.198362 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613612 16.697225 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.613606 16.697057 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.681564924058364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7245 % Double Excitation Contribution : 5.2755 % ||T1||/||T2|| : 4.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.921929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128930 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063187 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.063187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045937 ******************************************************************************* -------------------------- 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= 0.688939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3495453913 9.5116139428 2 0.5480418977 14.9129786412 3 0.5511623818 14.9978913336 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.945625115164120 @@ 5 2 -198.747128608822749 @@ 5 3 -198.744008124698638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3549 % Double Excitation Contribution (+/-): 0.1285 % / 0.5166 % ||T1||/||T2|| : 12.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.977770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004119 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010197 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012477 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008373 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005544 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004316 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003297 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008843 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003698 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005548 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014429 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005024 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004677 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004677 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015260 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006992 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006904 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006904 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010715 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005979 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003593 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003593 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011083 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009168 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006655 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003859 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008843 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008800 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005058 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004718 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004463 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006104 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007565 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003381 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003932 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004718 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004463 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004119 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006104 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007565 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003381 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003932 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006608 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003300 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006608 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005420 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003377 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005207 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003684 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004611 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003610 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003377 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005207 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003684 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004611 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003610 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003625 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003279 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006554 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004140 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005691 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004404 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004646 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004657 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003570 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008541 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010908 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004140 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005691 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004404 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004646 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004657 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003570 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008541 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010908 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003330 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003330 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008872 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004728 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004264 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010456 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005433 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003557 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009595 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004730 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005927 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006373 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004372 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003330 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003330 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008872 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004728 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004264 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010456 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005433 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003557 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009595 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004730 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005927 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006373 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5379 % Double Excitation Contribution (+/-): 0.1122 % / 99.3499 % ||T1||/||T2|| : 0.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.044679 | | 3 7 | 1 1 | 63 | | -0.044679 | | 6 2 | 1 1 | 29 | | -0.021781 | | 7 3 | 1 1 | 36 | | 0.021781 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690959 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.014669 Printed all double excitations greater than 0.199461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9212 % Double Excitation Contribution (+/-): 0.1073 % / 98.9715 % ||T1||/||T2|| : 0.0964 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 | | -0.047048 | | 3 7 | 1 1 | 63 | | -0.047048 | | 5 1 | 1 1 | 1 | | -0.021785 | | 5 1 | 1 2 | 15 | | -0.053785 | | 6 2 | 1 1 | 29 | | 0.020902 | | 7 3 | 1 1 | 36 | | 0.020902 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689542 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.019196 Printed all double excitations greater than 0.199077 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= 0.551162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349744 9.517029 2 0.551014 14.993852 3 0.554115 15.078249 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= 0.554115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349741 9.516943 2 0.550952 14.992174 3 0.554054 15.076584 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.741116238536534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3568 % Double Excitation Contribution (+/-): 0.1282 % / 0.5150 % ||T1||/||T2|| : 12.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.977778 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008850 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5482 % Double Excitation Contribution (+/-): 0.1120 % / 99.3398 % ||T1||/||T2|| : 0.0742 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 | | 0.045183 | | 3 7 | 1 1 | 63 | | -0.045183 | | 6 2 | 1 1 | 29 | | -0.021911 | | 7 3 | 1 1 | 36 | | 0.021911 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.014808 Printed all double excitations greater than 0.199451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9268 % Double Excitation Contribution (+/-): 0.1071 % / 98.9661 % ||T1||/||T2|| : 0.0967 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 | | -0.047605 | | 3 7 | 1 1 | 63 | | -0.047605 | | 5 1 | 1 1 | 1 | | -0.022060 | | 5 1 | 1 2 | 15 | | -0.053138 | | 6 2 | 1 1 | 29 | | 0.021001 | | 7 3 | 1 1 | 36 | | 0.021001 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689500 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.019254 Printed all double excitations greater than 0.199071 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= 0.550952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349745 9.517034 2 0.551018 14.993972 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.744152173224336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3568 % Double Excitation Contribution (+/-): 0.1282 % / 0.5150 % ||T1||/||T2|| : 12.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.977778 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008850 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5482 % Double Excitation Contribution (+/-): 0.1120 % / 99.3398 % ||T1||/||T2|| : 0.0742 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 | | 0.045183 | | 3 7 | 1 1 | 63 | | -0.045183 | | 6 2 | 1 1 | 29 | | -0.021911 | | 7 3 | 1 1 | 36 | | 0.021911 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.014808 Printed all double excitations greater than 0.199451 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350018 9.524472 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.350018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.350018 9.524465 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.945152864127948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.1279 % / 0.5131 % ||T1||/||T2|| : 12.4502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.977786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004116 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010155 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012423 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008363 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005536 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004307 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003295 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008822 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003687 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005519 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014401 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005007 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004669 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004669 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015145 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006962 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005615 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006867 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006867 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010686 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005958 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003580 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003580 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011050 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009158 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006648 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003856 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008822 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008767 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005045 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004689 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004451 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006067 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007523 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003366 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003917 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004689 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004451 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004108 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006067 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007523 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003366 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003917 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003916 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006602 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003285 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003916 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006602 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005409 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003382 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005206 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003669 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004605 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003618 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003382 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005206 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003669 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004605 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003618 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003622 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003283 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006548 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004118 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005676 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004409 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004655 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004652 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003566 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003448 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008507 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010877 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004118 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005676 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004409 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004655 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004652 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003566 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003448 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008507 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010877 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003327 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003327 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008816 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004713 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004257 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010388 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005403 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003554 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009386 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004658 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005894 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006357 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004363 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003327 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003327 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008816 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004713 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004257 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010388 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005403 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003554 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009386 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004658 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005894 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006357 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003202 ******************************************************************************* -------------------------- 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= 0.952137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688700563 10.0374648243 2 0.8081924147 21.9920343108 3 0.8482757818 23.0827582156 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.926300450258765 @@ 6 2 -198.486978091854866 @@ 6 3 -198.446894724674024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3073 % Double Excitation Contribution : 15.6927 % ||T1||/||T2|| : 2.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.906945 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.341035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183638 Printed all double excitations greater than 0.079228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0156 % Double Excitation Contribution : 88.9844 % ||T1||/||T2|| : 0.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.091772 | | 5 2 | 1 1 | 15 | | 0.308299 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.066380 Printed all double excitations greater than 0.188663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6425 % Double Excitation Contribution : 6.3575 % ||T1||/||T2|| : 3.8379 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 | | 0.958572 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128868 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061110 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055872 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050428 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= 0.848276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369216 10.046887 2 0.811134 22.072081 3 0.848192 23.080487 Converged root to diff. 0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.446978188700029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4688 % Double Excitation Contribution : 15.5312 % ||T1||/||T2|| : 2.3321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.907834 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183814 Printed all double excitations greater than 0.078819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9732 % Double Excitation Contribution : 89.0268 % ||T1||/||T2|| : 0.3511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.092840 | | 5 2 | 1 1 | 15 | | 0.307186 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.066252 Printed all double excitations greater than 0.188708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6619 % Double Excitation Contribution : 6.3381 % ||T1||/||T2|| : 3.8442 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 | | 0.958681 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128162 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066394 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060831 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055565 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193558 Printed all double excitations greater than 0.050351 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= 0.811134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369336 10.050156 2 0.812151 22.099742 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= 0.812151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369333 10.050073 2 0.812123 22.098985 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.483047724928241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5227 % Double Excitation Contribution : 15.4773 % ||T1||/||T2|| : 2.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.908131 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183872 Printed all double excitations greater than 0.078682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9587 % Double Excitation Contribution : 89.0413 % ||T1||/||T2|| : 0.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.093176 | | 5 2 | 1 1 | 15 | | 0.306815 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.066208 Printed all double excitations greater than 0.188723 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370662 10.086239 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370659 10.086145 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.924511491805674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0983 % Double Excitation Contribution : 14.9017 % ||T1||/||T2|| : 2.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.911294 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.330277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.184497 Printed all double excitations greater than 0.077205 ******************************************************************************* -------------------------- 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= 0.883393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428036240 9.3281611209 2 0.7326355392 19.9360271428 3 0.8264622723 22.4891824279 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.952366882522597 @@ 6 2 -198.562534967320204 @@ 6 3 -198.468708234163927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0492 % Double Excitation Contribution (+/-): 0.1822 % / 2.7686 % ||T1||/||T2|| : 5.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.970743 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035336 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0447 % Double Excitation Contribution (+/-): 2.3207 % / 76.6346 % ||T1||/||T2|| : 0.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.162768 | | 5 2 | 1 1 | 15 | | 0.402160 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.091749 Printed all double excitations greater than 0.177714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.5615 % / 1.5045 % ||T1||/||T2|| : 6.8849 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 | | 0.973090 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063472 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031745 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050313 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 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= 0.826462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342927 9.331525 2 0.734351 19.982696 3 0.826411 22.487789 Converged root to diff. 0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.468759446311878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0675 % Double Excitation Contribution (+/-): 0.1820 % / 2.7505 % ||T1||/||T2|| : 5.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.970847 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035269 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0373 % Double Excitation Contribution (+/-): 2.3210 % / 76.6417 % ||T1||/||T2|| : 0.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.163861 | | 5 2 | 1 1 | 15 | | 0.401387 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.091733 Printed all double excitations greater than 0.177722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 0.5591 % / 1.5027 % ||T1||/||T2|| : 6.8922 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 | | 0.973134 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063316 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031720 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050158 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028718 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= 0.734351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343126 9.336932 2 0.737029 20.055570 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= 0.737029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343124 9.336878 2 0.736952 20.053476 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.558218783869933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0950 % Double Excitation Contribution (+/-): 0.1818 % / 2.7231 % ||T1||/||T2|| : 5.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.971005 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035165 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.135275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0285 % Double Excitation Contribution (+/-): 2.3211 % / 76.6504 % ||T1||/||T2|| : 0.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.165640 | | 5 2 | 1 1 | 15 | | 0.400190 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.091714 Printed all double excitations greater than 0.177732 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343911 9.358285 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343911 9.358295 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.951259495736764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution (+/-): 0.1813 % / 2.6207 % ||T1||/||T2|| : 5.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.971597 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034779 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.131866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033478 ******************************************************************************* -------------------------- 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= 0.952137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688700563 10.0374648243 2 0.8081924147 21.9920343108 3 0.8482757818 23.0827582156 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.926300450258736 @@ 7 2 -198.486978091854866 @@ 7 3 -198.446894724674053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3073 % Double Excitation Contribution : 15.6927 % ||T1||/||T2|| : 2.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.906945 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.341035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183638 Printed all double excitations greater than 0.079228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0156 % Double Excitation Contribution : 88.9844 % ||T1||/||T2|| : 0.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.091772 | | 5 3 | 1 1 | 18 | | 0.308299 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.066380 Printed all double excitations greater than 0.188663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6425 % Double Excitation Contribution : 6.3575 % ||T1||/||T2|| : 3.8379 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 | | 0.958572 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128868 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061110 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055872 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193538 Printed all double excitations greater than 0.050428 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= 0.848276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369216 10.046887 2 0.811134 22.072081 3 0.848192 23.080487 Converged root to diff. 0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.446978188700029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4688 % Double Excitation Contribution : 15.5312 % ||T1||/||T2|| : 2.3321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.907834 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183814 Printed all double excitations greater than 0.078819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9732 % Double Excitation Contribution : 89.0268 % ||T1||/||T2|| : 0.3511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.092840 | | 5 3 | 1 1 | 18 | | 0.307186 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.066252 Printed all double excitations greater than 0.188708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6619 % Double Excitation Contribution : 6.3381 % ||T1||/||T2|| : 3.8442 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 | | 0.958681 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128162 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066394 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060831 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055565 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193558 Printed all double excitations greater than 0.050351 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= 0.811134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369336 10.050156 2 0.812151 22.099742 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= 0.812151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369333 10.050073 2 0.812123 22.098985 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.483047724928269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5227 % Double Excitation Contribution : 15.4773 % ||T1||/||T2|| : 2.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.908131 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.183872 Printed all double excitations greater than 0.078682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9587 % Double Excitation Contribution : 89.0413 % ||T1||/||T2|| : 0.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.093176 | | 5 3 | 1 1 | 18 | | 0.306815 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.066208 Printed all double excitations greater than 0.188723 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370662 10.086239 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370659 10.086145 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.924511491805674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0983 % Double Excitation Contribution : 14.9017 % ||T1||/||T2|| : 2.3897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.911294 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.330277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.184497 Printed all double excitations greater than 0.077205 ******************************************************************************* -------------------------- 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= 0.883393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3428036240 9.3281611209 2 0.7326355392 19.9360271428 3 0.8264622723 22.4891824279 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.952366882522597 @@ 7 2 -198.562534967320204 @@ 7 3 -198.468708234163955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0492 % Double Excitation Contribution (+/-): 0.1822 % / 2.7686 % ||T1||/||T2|| : 5.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.970743 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035336 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197027 Printed all double excitations greater than 0.034356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0447 % Double Excitation Contribution (+/-): 2.3207 % / 76.6346 % ||T1||/||T2|| : 0.5163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.162768 | | 5 3 | 1 1 | 18 | | 0.402160 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.091749 Printed all double excitations greater than 0.177714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.5615 % / 1.5045 % ||T1||/||T2|| : 6.8849 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 | | 0.973090 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063472 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031745 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050313 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 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= 0.826462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342927 9.331525 2 0.734351 19.982696 3 0.826411 22.487789 Converged root to diff. 0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.468759446311878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0675 % Double Excitation Contribution (+/-): 0.1820 % / 2.7505 % ||T1||/||T2|| : 5.7533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.970847 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035269 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0373 % Double Excitation Contribution (+/-): 2.3210 % / 76.6417 % ||T1||/||T2|| : 0.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.163861 | | 5 3 | 1 1 | 18 | | 0.401387 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.091733 Printed all double excitations greater than 0.177722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 0.5591 % / 1.5027 % ||T1||/||T2|| : 6.8922 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 | | 0.973134 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063316 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031720 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050158 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028718 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= 0.734351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343126 9.336932 2 0.737029 20.055570 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= 0.737029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343124 9.336878 2 0.736952 20.053476 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.558218783869961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0950 % Double Excitation Contribution (+/-): 0.1818 % / 2.7231 % ||T1||/||T2|| : 5.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.971005 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035165 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.135275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0285 % Double Excitation Contribution (+/-): 2.3211 % / 76.6504 % ||T1||/||T2|| : 0.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.165640 | | 5 3 | 1 1 | 18 | | 0.400190 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.091714 Printed all double excitations greater than 0.177732 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343911 9.358285 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343911 9.358295 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.951259495736764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution (+/-): 0.1813 % / 2.6207 % ||T1||/||T2|| : 5.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.971597 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034779 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.131866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033478 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.975030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5375908894 14.6285922400 2 0.8645737086 23.5262473616 3 0.9742831898 26.5115942066 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.757579617083337 @@ 8 2 -198.430596797947800 @@ 8 3 -198.320887316725248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1231 % Double Excitation Contribution : 99.8769 % ||T1||/||T2|| : 0.0351 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 | | 0.021045 | | 3 6 | 1 1 | 24 | | -0.021045 | | 6 3 | 1 1 | 14 | | -0.010987 | | 7 2 | 1 1 | 7 | | 0.010987 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.007016 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4092 % Double Excitation Contribution : 98.5908 % ||T1||/||T2|| : 0.1196 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 | | -0.079498 | | 3 6 | 1 1 | 24 | | -0.079498 | | 6 3 | 1 1 | 14 | | -0.024964 | | 7 2 | 1 1 | 7 | | -0.024964 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023742 Printed all double excitations greater than 0.198586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7559 % Double Excitation Contribution : 5.2441 % ||T1||/||T2|| : 4.2508 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 | | -0.682732 | | 3 6 | 1 1 | 24 | | 0.682732 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045800 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= 0.974283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537609 14.629097 2 0.864623 23.527596 3 0.974282 26.511560 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.320888566264756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1231 % Double Excitation Contribution : 99.8769 % ||T1||/||T2|| : 0.0351 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 | | 0.021047 | | 3 6 | 1 1 | 24 | | -0.021047 | | 6 3 | 1 1 | 14 | | -0.010986 | | 7 2 | 1 1 | 7 | | 0.010986 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.007017 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4092 % Double Excitation Contribution : 98.5908 % ||T1||/||T2|| : 0.1196 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 | | -0.079498 | | 3 6 | 1 1 | 24 | | -0.079498 | | 6 3 | 1 1 | 14 | | -0.024964 | | 7 2 | 1 1 | 7 | | -0.024964 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.023742 Printed all double excitations greater than 0.198586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7559 % Double Excitation Contribution : 5.2441 % ||T1||/||T2|| : 4.2508 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 | | -0.682732 | | 3 6 | 1 1 | 24 | | 0.682732 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194685 Printed all double excitations greater than 0.045800 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= 0.864623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540277 14.701695 2 0.871653 23.718877 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= 0.871653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540110 14.697135 2 0.871217 23.707028 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= 0.871217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540120 14.697418 2 0.871244 23.707763 Converged root to diff. -0.000027 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.423926238342034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1253 % Double Excitation Contribution : 99.8747 % ||T1||/||T2|| : 0.0354 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 | | 0.021270 | | 3 6 | 1 1 | 24 | | -0.021270 | | 6 3 | 1 1 | 14 | | -0.011053 | | 7 2 | 1 1 | 7 | | 0.011053 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692796 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.007079 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6267 % Double Excitation Contribution : 98.3733 % ||T1||/||T2|| : 0.1286 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 | | -0.085748 | | 3 6 | 1 1 | 24 | | -0.085748 | | 6 3 | 1 1 | 14 | | -0.025991 | | 7 2 | 1 1 | 7 | | -0.025991 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.682007 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.682007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.025509 Printed all double excitations greater than 0.198367 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547554 14.899691 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547396 14.895413 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547400 14.895504 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.747770801147340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1316 % Double Excitation Contribution : 99.8684 % ||T1||/||T2|| : 0.0363 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 | | 0.021906 | | 3 6 | 1 1 | 24 | | -0.021906 | | 6 3 | 1 1 | 14 | | -0.011215 | | 7 2 | 1 1 | 7 | | 0.011215 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692713 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.007254 Printed all double excitations greater than 0.199868 ******************************************************************************* -------------------------- 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= 0.971644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5414479642 14.7335485826 2 0.7748527743 21.0848165472 3 0.9495508066 25.8385918261 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.753722542347958 @@ 8 2 -198.520317732227596 @@ 8 3 -198.345619699881325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5139 % Double Excitation Contribution (+/-): 0.1127 % / 99.3734 % ||T1||/||T2|| : 0.0719 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 | | -0.043468 | | 3 6 | 1 1 | 24 | | -0.043468 | | 6 3 | 1 1 | 14 | | 0.021500 | | 7 2 | 1 1 | 7 | | 0.021500 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691099 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.014338 Printed all double excitations greater than 0.199485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8124 % Double Excitation Contribution (+/-): 0.1355 % / 98.0521 % ||T1||/||T2|| : 0.1359 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 | | 0.085891 | | 3 6 | 1 1 | 24 | | -0.085891 | | 6 3 | 1 1 | 14 | | 0.036731 | | 7 2 | 1 1 | 7 | | -0.036731 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682485 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.026925 Printed all double excitations greater than 0.198179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.4720 % / 1.2399 % ||T1||/||T2|| : 7.5773 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 | | 0.690328 | | 3 6 | 1 1 | 24 | | 0.690328 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045274 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045274 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035337 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 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= 0.949551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541989 14.748279 2 0.776386 21.126534 3 0.949540 25.838307 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.345630176817338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5158 % Double Excitation Contribution (+/-): 0.1127 % / 99.3715 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.043567 | | 3 6 | 1 1 | 24 | | -0.043567 | | 6 3 | 1 1 | 14 | | 0.021518 | | 7 2 | 1 1 | 7 | | 0.021518 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691090 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.014364 Printed all double excitations greater than 0.199483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8492 % Double Excitation Contribution (+/-): 0.1357 % / 98.0152 % ||T1||/||T2|| : 0.1373 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 | | 0.086846 | | 3 6 | 1 1 | 24 | | -0.086846 | | 6 3 | 1 1 | 14 | | 0.036976 | | 7 2 | 1 1 | 7 | | -0.036976 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682268 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.027197 Printed all double excitations greater than 0.198142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2903 % Double Excitation Contribution (+/-): 0.4712 % / 1.2384 % ||T1||/||T2|| : 7.5823 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 | | 0.690344 | | 3 6 | 1 1 | 24 | | 0.690344 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045240 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045240 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035301 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026151 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= 0.776386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546077 14.859500 2 0.787668 21.433538 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= 0.787668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545819 14.852480 2 0.786971 21.414572 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= 0.786971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545834 14.852911 2 0.787013 21.415722 Converged root to diff. -0.000042 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.508157162877552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5300 % Double Excitation Contribution (+/-): 0.1123 % / 99.3576 % ||T1||/||T2|| : 0.0730 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 | | -0.044288 | | 3 6 | 1 1 | 24 | | -0.044288 | | 6 3 | 1 1 | 14 | | 0.021685 | | 7 2 | 1 1 | 7 | | 0.021685 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691004 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.014561 Printed all double excitations greater than 0.199469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1326 % Double Excitation Contribution (+/-): 0.1362 % / 97.7312 % ||T1||/||T2|| : 0.1476 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 | | 0.093951 | | 3 6 | 1 1 | 24 | | -0.093951 | | 6 3 | 1 1 | 14 | | 0.038638 | | 7 2 | 1 1 | 7 | | -0.038638 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.680666 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.680666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.029207 Printed all double excitations greater than 0.197856 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.545834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551126 14.996898 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551016 14.993895 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.551018 14.993958 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.744152684973159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5489 % Double Excitation Contribution (+/-): 0.1120 % / 99.3392 % ||T1||/||T2|| : 0.0743 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 | | -0.045220 | | 3 6 | 1 1 | 24 | | -0.045220 | | 6 3 | 1 1 | 14 | | 0.021911 | | 7 2 | 1 1 | 7 | | 0.021911 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690898 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.014817 Printed all double excitations greater than 0.199450 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7590257569 Total MP2 energy: -199.2745261418 Total CC2 energy: -199.2806967409 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0268832 | 27.94291 | 225374.814 | 93.12 | | ^1Ag | 2 | 1.1079026 | 30.14756 | 243156.504 | 96.23 | | ^1Ag | 3 | 1.1083356 | 30.15934 | 243251.534 | 97.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9374664 | 25.50976 | 205750.082 | 98.83 | | ^3Ag | 2 | 1.0141737 | 27.59707 | 222585.405 | 99.28 | | ^3Ag | 3 | 1.0685963 | 29.07798 | 234529.777 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 | | ^1B3u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 | | ^1B3u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 | | ^3B3u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 | | ^3B3u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 | | ^1B2u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 | | ^1B2u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 | | ^3B2u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 | | ^3B2u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1035157 | 30.02819 | 242193.707 | 97.25 | | ^1B1g | 2 | 1.1083354 | 30.15934 | 243251.492 | 96.79 | | ^1B1g | 3 | 1.1355270 | 30.89926 | 249219.358 | 92.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0685955 | 29.07796 | 234529.607 | 99.20 | | ^3B1g | 2 | 1.1043564 | 30.05107 | 242378.205 | 98.97 | | ^3B1g | 3 | 1.1327957 | 30.82494 | 248619.925 | 96.65 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6260083 | 17.03455 | 137392.936 | 96.93 | | ^1B1u | 2 | 0.9675147 | 26.32741 | 212344.929 | 95.69 | | ^1B1u | 3 | 1.0404904 | 28.31318 | 228361.245 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3596551 | 9.78671 | 78935.175 | 99.51 | | ^3B1u | 2 | 0.9066273 | 24.67058 | 198981.681 | 98.79 | | ^3B1u | 3 | 0.9434327 | 25.67211 | 207059.531 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 | | ^1B2g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 | | ^1B2g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 | | ^3B2g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 | | ^3B2g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 | | ^1B3g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 | | ^1B3g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 | | ^3B3g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 | | ^3B3g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9666178 | 26.30301 | 212148.093 | 95.87 | | ^1Au | 2 | 0.9675155 | 26.32744 | 212345.109 | 95.69 | | ^1Au | 3 | 1.2743901 | 34.67792 | 279696.300 | 93.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9434335 | 25.67213 | 207059.709 | 98.51 | | ^3Au | 2 | 0.9671940 | 26.31869 | 212274.534 | 98.32 | | ^3Au | 3 | 1.2603031 | 34.29459 | 276604.560 | 97.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2538135225 2 ^1Ag -198.1727941794 3 ^1Ag -198.1723611904 1 ^3Ag -198.3432303810 2 ^3Ag -198.2665230035 3 ^3Ag -198.2121004402 1 ^1B3u -199.0514553711 2 ^1B3u -198.3566106652 3 ^1B3u -198.2695114881 1 ^3B3u -199.1027582927 2 ^3B3u -198.3798484638 3 ^3B3u -198.2940976855 1 ^1B2u -199.0514553711 2 ^1B2u -198.3566106652 3 ^1B2u -198.2695114881 1 ^3B2u -199.1027582927 2 ^3B2u -198.3798484638 3 ^3B2u -198.2940976855 1 ^1B1g -198.1771810060 2 ^1B1g -198.1723613840 3 ^1B1g -198.1451697858 1 ^3B1g -198.2121012135 2 ^3B1g -198.1763403691 3 ^3B1g -198.1479010005 1 ^1B1u -198.6546884565 2 ^1B1u -198.3131820468 3 ^1B1u -198.2402063383 1 ^3B1u -198.9210416153 2 ^3B1u -198.3740694837 3 ^3B1u -198.3372640902 1 ^1B2g -198.8850763005 2 ^1B2g -198.4415890005 3 ^1B2g -198.2243427687 1 ^3B2g -198.9253411423 2 ^3B2g -198.4618826421 3 ^3B2g -198.2372701441 1 ^1B3g -198.8850763005 2 ^1B3g -198.4415890005 3 ^1B3g -198.2243427687 1 ^3B3g -198.9253411423 2 ^3B3g -198.4618826421 3 ^3B3g -198.2372701441 1 ^1Au -198.3140788957 2 ^1Au -198.3131812262 3 ^1Au -198.0063066190 1 ^3Au -198.3372632804 2 ^3Au -198.3135027906 3 ^3Au -198.0203936233 Total SCF energy: -198.7590257569 Total RSTAR energy: -199.2806967409 Total CCSD energy: -199.2786662142 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6242495 | 16.98669 | 137006.918 | 0.30 | | ^1Ag | 2 | 0.6327695 | 17.21853 | 138876.847 | 1.09 | | ^1Ag | 3 | 0.9715524 | 26.43728 | 213231.095 | 78.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9259480 | 25.19633 | 203222.098 | 98.33 | | ^3Ag | 2 | 1.0081144 | 27.43219 | 221255.533 | 99.12 | | ^3Ag | 3 | 1.0643947 | 28.96365 | 233607.627 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 | | ^1B3u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 | | ^1B3u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 | | ^3B3u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 | | ^3B3u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 | | ^1B2u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 | | ^1B2u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 | | ^3B2u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 | | ^3B2u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6242494 | 16.98669 | 137006.902 | 0.16 | | ^1B1g | 2 | 1.1010526 | 29.96116 | 241653.108 | 96.92 | | ^1B1g | 3 | 1.1036532 | 30.03193 | 242223.887 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6077059 | 16.53652 | 133376.022 | 0.59 | | ^3B1g | 2 | 1.0643930 | 28.96361 | 233607.270 | 99.08 | | ^3B1g | 3 | 1.0904568 | 29.67284 | 239327.605 | 91.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6226989 | 16.94450 | 136666.621 | 95.59 | | ^1B1u | 2 | 0.9743984 | 26.51473 | 213855.718 | 95.27 | | ^1B1u | 3 | 1.0520886 | 28.62879 | 230906.757 | 87.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3473642 | 9.45226 | 76237.635 | 99.42 | | ^3B1u | 2 | 0.6863863 | 18.67752 | 150644.389 | 1.22 | | ^3B1u | 3 | 0.6889390 | 18.74699 | 151204.642 | 1.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 | | ^1B2g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 | | ^1B2g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 | | ^3B2g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 | | ^3B2g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 | | ^1B3g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 | | ^1B3g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 | | ^3B3g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 | | ^3B3g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6830911 | 18.58785 | 149921.158 | 0.28 | | ^1Au | 2 | 0.9743998 | 26.51477 | 213856.027 | 95.27 | | ^1Au | 3 | 0.9750297 | 26.53191 | 213994.292 | 95.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6863864 | 18.67752 | 150644.405 | 1.22 | | ^3Au | 2 | 0.9499118 | 25.84842 | 208481.548 | 98.69 | | ^3Au | 3 | 0.9716445 | 26.43979 | 213251.306 | 97.82 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6544167601 2 ^1Ag -198.6458967363 3 ^1Ag -198.3071138486 1 ^3Ag -198.3527181978 2 ^3Ag -198.2705518199 3 ^3Ag -198.2142715402 1 ^1B3u -199.0525364480 2 ^1B3u -198.3465692469 3 ^1B3u -198.2531681823 1 ^3B3u -199.1039571423 2 ^3B3u -198.3748094492 3 ^3B3u -198.2771095903 1 ^1B2u -199.0525364480 2 ^1B2u -198.3465692469 3 ^1B2u -198.2531681823 1 ^3B2u -199.1039571423 2 ^3B2u -198.3748094492 3 ^3B2u -198.2771095903 1 ^1B1g -198.6544168317 2 ^1B1g -198.1776136269 3 ^1B1g -198.1750129696 1 ^3B1g -198.6709603364 2 ^3B1g -198.2142731664 3 ^3B1g -198.1882094021 1 ^1B1u -198.6559672660 2 ^1B1u -198.3042678570 3 ^1B1u -198.2265776088 1 ^3B1u -198.9313019869 2 ^3B1u -198.5922798689 3 ^3B1u -198.5897271689 1 ^1B2g -198.8982132005 2 ^1B2g -198.4297749433 3 ^1B2g -198.3265294063 1 ^3B2g -198.9300851173 2 ^3B2g -198.4526803060 3 ^3B2g -198.3952733430 1 ^1B3g -198.8982132005 2 ^1B3g -198.4297749433 3 ^1B3g -198.3265294063 1 ^3B3g -198.9300851173 2 ^3B3g -198.4526803060 3 ^3B3g -198.3952733430 1 ^1Au -198.5955751525 2 ^1Au -198.3042664510 3 ^1Au -198.3036364670 1 ^3Au -198.5922797967 2 ^3Au -198.3287543785 3 ^3Au -198.3070217630 Total SCF energy: -198.7590257569 Total RSTAR energy: -199.2786662142 Total CC3 energy: -199.2951705065 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4757275 | 12.94520 | 104410.113 | 0.17 | | ^1Ag | 2 | 0.4905151 | 13.34759 | 107655.620 | 0.62 | | ^1Ag | 3 | 0.8998753 | 24.48685 | 197499.791 | 51.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9226061 | 25.10539 | 202488.636 | 97.84 | | ^3Ag | 2 | 1.0077730 | 27.42290 | 221180.609 | 98.86 | | ^3Ag | 3 | 1.0639073 | 28.95039 | 233500.653 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 | | ^1B3u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 | | ^1B3u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 | | ^3B3u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 | | ^3B3u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 | | ^1B2u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 | | ^1B2u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 | | ^3B2u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 | | ^3B2u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4757266 | 12.94518 | 104409.917 | 0.09 | | ^1B1g | 2 | 0.9517128 | 25.89742 | 208876.807 | 1.02 | | ^1B1g | 3 | 1.1009052 | 29.95715 | 241620.763 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4532085 | 12.33243 | 99467.763 | 0.32 | | ^3B1g | 2 | 0.8846605 | 24.07284 | 194160.530 | 2.11 | | ^3B1g | 3 | 1.0639066 | 28.95037 | 233500.500 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6136056 | 16.69706 | 134670.858 | 94.72 | | ^1B1u | 2 | 0.8712438 | 23.70775 | 191215.914 | 1.63 | | ^1B1u | 3 | 0.9193028 | 25.01550 | 201763.631 | 7.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3500176 | 9.52446 | 76819.992 | 99.36 | | ^3B1u | 2 | 0.5510183 | 14.99397 | 120934.544 | 0.55 | | ^3B1u | 3 | 0.5540543 | 15.07658 | 121600.855 | 0.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 | | ^1B2g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 | | ^1B2g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 | | ^3B2g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 | | ^3B2g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 | | ^1B3g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 | | ^1B3g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 | | ^3B3g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 | | ^3B3g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5473997 | 14.89550 | 120140.347 | 0.13 | | ^1Au | 2 | 0.8712443 | 23.70776 | 191216.013 | 1.63 | | ^1Au | 3 | 0.9742819 | 26.51156 | 213830.168 | 94.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5510178 | 14.99396 | 120934.432 | 0.55 | | ^3Au | 2 | 0.7870133 | 21.41572 | 172729.462 | 2.13 | | ^3Au | 3 | 0.9495403 | 25.83831 | 208400.012 | 98.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8194430244 2 ^1Ag -198.8046554042 3 ^1Ag -198.3952952372 1 ^3Ag -198.3725643853 2 ^3Ag -198.2873974894 3 ^3Ag -198.2312632393 1 ^1B3u -199.0709398114 2 ^1B3u -198.3667039266 3 ^1B3u -198.3477332721 1 ^3B3u -199.1207128683 2 ^3B3u -198.3970031990 3 ^3B3u -198.3930156654 1 ^1B2u -199.0709398114 2 ^1B2u -198.3667039266 3 ^1B2u -198.3477332721 1 ^3B2u -199.1207128683 2 ^3B2u -198.3970031990 3 ^3B2u -198.3930156654 1 ^1B1g -198.8194439181 2 ^1B1g -198.3434577398 3 ^1B1g -198.1942652950 1 ^3B1g -198.8419620260 2 ^3B1g -198.4105100313 3 ^3B1g -198.2312639381 1 ^1B1u -198.6815649241 2 ^1B1u -198.4239266904 3 ^1B1u -198.3758677550 1 ^3B1u -198.9451528641 2 ^3B1u -198.7441521732 3 ^3B1u -198.7411162385 1 ^1B2g -198.9245114918 2 ^1B2g -198.4830477249 3 ^1B2g -198.4469781887 1 ^3B2g -198.9512594957 2 ^3B2g -198.5582187839 3 ^3B2g -198.4687594463 1 ^1B3g -198.9245114918 2 ^1B3g -198.4830477249 3 ^1B3g -198.4469781887 1 ^3B3g -198.9512594957 2 ^3B3g -198.5582187839 3 ^3B3g -198.4687594463 1 ^1Au -198.7477708011 2 ^1Au -198.4239262383 3 ^1Au -198.3208885663 1 ^3Au -198.7441526850 2 ^3Au -198.5081571629 3 ^3Au -198.3456301768 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9921.929 2515.870 Date and time (Linux) : Wed Oct 9 12:33:06 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 45 minutes 22 seconds Total wall time used in DALTON: 41 minutes 56 seconds Date and time (Linux) : Wed Oct 9 12:33:06 2019 Host name : nazare079.cluster