************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 12:04:46 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 25.563055 0.000000 1.000000 0.000000 IC 25.563055 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 19769.90 MHz ( 0.659453 cm-1) @ Nuclear repulsion energy : 26.129032258065 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 0.33 seconds Total CPU time used in HERMIT: 0.35 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 -26.384300 -1.695799 -0.797753 Huckel EHT eigenvalues for symmetry : 2 -0.776232 Huckel EHT eigenvalues for symmetry : 3 -0.776232 Huckel EHT eigenvalues for symmetry : 5 -26.383158 -1.498502 -0.610888 Huckel EHT eigenvalues for symmetry : 6 -0.683768 Huckel EHT eigenvalues for symmetry : 7 -0.683768 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:04:46 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.631067943 1.44D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002479 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.699227957 2.88D-01 -6.82D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002186 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.702217249 5.68D-02 -2.99D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002736 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.702490831 1.73D-02 -2.74D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002388 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.702508108 4.25D-03 -1.73D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002506 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.702508917 5.73D-04 -8.09D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002464 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.702508934 5.45D-05 -1.75D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002468 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.702508935 3.79D-06 -1.60D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002467 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.702508935 5.29D-07 -1.05D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.702508934537 5.29D-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 -26.44439977 -1.68452951 -0.67360886 0.67732553 0.99254626 2.00089485 2.15484976 3.19354594 3.78737874 7.13845586 7.26724008 8.72530567 8.81779614 9.11292791 13.18317346 22.10673114 2 B3u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579 7.33028393 8.59947705 8.83718669 3 B2u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579 7.33028393 8.59947705 8.83718669 4 B1g 2.15484976 7.26724008 8.72530567 5 B1u -26.44424660 -1.54465336 -0.04332584 0.76343078 1.18127258 2.26189688 3.13118011 3.39264092 4.54467372 7.31901828 7.49576655 8.80064311 9.00694799 10.33107274 14.14634163 22.15065870 6 B2g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302 7.39679555 8.98364727 9.07880993 7 B3g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302 7.39679555 8.98364727 9.07880993 8 Au 2.26189688 7.31901828 8.80064311 E(LUMO) : -0.04332584 au (symmetry 5) - E(HOMO) : -0.67360886 au (symmetry 1) ------------------------------------------ gap : 0.63028303 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.148 0.029 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.702508934537 @ Nuclear repulsion: 26.129032258065 @ Electronic energy: -224.831541192602 @ Final gradient norm: 0.000000528641 Date and time (Linux) : Wed Oct 9 12:04:46 2019 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0037 0.0063 0.0350 -0.0090 0.0976 0.0000 2 F :s -0.0122 0.6734 0.1343 -0.2235 0.0289 0.5459 0.0000 3 F :s 0.0039 0.0045 -0.0030 -0.5045 0.1043 -0.1099 -0.0000 4 F :s 0.0014 -0.0163 0.0325 2.0801 -0.2207 -0.0192 0.0000 5 F :pz -0.0013 -0.0379 0.6101 -0.0285 -0.1394 -0.4942 -0.0000 6 F :pz 0.0004 -0.0173 0.0354 -0.1268 -1.1055 0.3170 -0.0000 7 F :pz 0.0004 0.0039 0.0217 0.2173 0.9536 0.2451 0.0000 8 F :dxx 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 0.0044 9 F :dyy 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 -0.0044 10 F :dzz 0.0008 0.0009 -0.0023 -0.0503 0.0082 -0.0188 -0.0000 11 F :dxx 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 -0.3528 12 F :dyy 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 0.3528 13 F :dzz 0.0015 0.0069 -0.0193 -0.3799 0.1582 -0.4342 0.0000 14 F :fxxz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 0.0030 15 F :fyyz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 -0.0030 16 F :fzzz 0.0001 0.0005 -0.0001 0.0111 0.0710 -0.0196 0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.6362 -0.1081 -0.0207 -0.0000 -0.0000 -0.0676 2 F :s -2.9056 -0.4607 -0.0066 -0.0000 -0.0000 -0.2623 3 F :s 0.9541 0.1164 -0.0075 0.0000 0.0000 0.0960 4 F :s -0.7203 -0.0691 0.1700 0.0000 0.0000 -0.0565 5 F :pz 0.1543 -2.4110 -0.3361 -0.0000 0.0000 0.2205 6 F :pz -0.3222 4.0233 0.3163 -0.0000 0.0000 -0.0008 7 F :pz 0.0471 0.1010 0.0157 0.0000 -0.0000 -0.0362 8 F :dxx 0.1372 0.0165 0.0057 -0.0067 -0.4087 -0.2131 9 F :dyy 0.1372 0.0165 0.0057 0.0067 0.4087 -0.2131 10 F :dzz 0.1294 0.0294 -0.0072 -0.0000 0.0000 0.4838 11 F :dxx 0.8315 0.0246 -0.0491 -0.0021 0.1998 0.1779 12 F :dyy 0.8315 0.0246 -0.0491 0.0021 -0.1998 0.1779 13 F :dzz 0.6513 0.1929 -0.0644 0.0000 0.0000 -0.1510 14 F :fxxz 0.0258 -0.2990 0.2786 -0.3532 0.0072 -0.0270 15 F :fyyz 0.0258 -0.2990 0.2786 0.3532 -0.0072 -0.0270 16 F :fzzz 0.0139 -0.2727 -0.1689 0.0000 -0.0000 -0.0566 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409 2 F :px -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067 3 F :px -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019 4 F :dxz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935 5 F :dxz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591 6 F :fxxx -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761 7 F :fxyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761 8 F :fxzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410 Orbital 8 1 F :px 0.0427 2 F :px 3.1846 3 F :px -0.4147 4 F :dxz -0.1493 5 F :dxz 0.0744 6 F :fxxx -0.5272 7 F :fxyy -0.5272 8 F :fxzz -0.5614 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409 2 F :py -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067 3 F :py -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019 4 F :dyz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935 5 F :dyz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591 6 F :fxxy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761 7 F :fyyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761 8 F :fyzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410 Orbital 8 1 F :py 0.0427 2 F :py 3.1846 3 F :py -0.4147 4 F :dyz -0.1493 5 F :dyz 0.0744 6 F :fxxy -0.5272 7 F :fyyy -0.5272 8 F :fyzz -0.5614 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0088 0.0134 0.8174 2 F :dxy 0.7057 0.0042 -0.3995 3 F :fxyz -0.0060 0.7063 -0.0144 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0012 0.0013 0.0351 -0.0627 -0.0000 -0.0948 2 F :s -0.0123 0.7185 -0.1458 -0.1048 -0.4138 0.0000 -0.3660 3 F :s 0.0040 0.0043 -0.0092 -0.3252 -0.5873 0.0000 -0.2707 4 F :s 0.0006 0.0027 -0.0763 1.1720 3.6855 -0.0000 2.2357 5 F :pz -0.0011 0.0584 0.7246 -0.2125 0.0459 -0.0000 -0.7410 6 F :pz 0.0002 -0.0018 -0.0461 -0.6497 0.6743 0.0000 1.3721 7 F :pz 0.0007 -0.0090 0.1909 0.8903 -1.7213 0.0000 -1.0566 8 F :dxx 0.0010 0.0011 -0.0019 -0.0355 -0.0427 -0.0017 -0.0184 9 F :dyy 0.0010 0.0011 -0.0019 -0.0355 -0.0427 0.0017 -0.0184 10 F :dzz 0.0008 -0.0001 -0.0002 -0.0306 -0.0567 0.0000 -0.0030 11 F :dxx 0.0018 0.0021 -0.0066 -0.2186 -0.4449 0.3573 -0.4723 12 F :dyy 0.0018 0.0021 -0.0066 -0.2186 -0.4449 -0.3573 -0.4723 13 F :dzz 0.0016 -0.0010 0.0009 -0.2491 -0.4430 -0.0000 0.2974 14 F :fxxz 0.0001 -0.0002 0.0039 0.0440 -0.0407 0.0011 -0.1053 15 F :fyyz 0.0001 -0.0002 0.0039 0.0440 -0.0407 -0.0011 -0.1053 16 F :fzzz 0.0001 0.0002 0.0046 0.0450 -0.0463 -0.0000 -0.0912 Orbital 8 9 10 11 12 1 F :s -0.6057 0.1386 -0.0000 0.1500 0.0000 2 F :s -2.7946 0.7443 0.0000 0.4175 0.0000 3 F :s 1.0507 -0.2618 0.0000 -0.1655 -0.0000 4 F :s -1.6579 0.6690 0.0000 -0.1621 0.0000 5 F :pz -0.6566 -2.3889 -0.0000 0.3089 -0.0000 6 F :pz 0.9997 3.8593 0.0000 0.5366 0.0000 7 F :pz 0.4718 0.0980 0.0000 -0.1904 0.0000 8 F :dxx 0.1412 -0.0196 0.0127 -0.0904 0.4104 9 F :dyy 0.1412 -0.0196 -0.0127 -0.0904 -0.4104 10 F :dzz 0.1338 -0.0466 -0.0000 0.0839 -0.0000 11 F :dxx 0.8955 -0.2043 -0.0029 0.0009 -0.2092 12 F :dyy 0.8955 -0.2043 0.0029 0.0009 0.2092 13 F :dzz 0.7861 -0.4295 0.0000 -0.0316 -0.0000 14 F :fxxz -0.0786 -0.2222 -0.3537 0.1073 0.0124 15 F :fyyz -0.0786 -0.2222 0.3537 0.1073 -0.0124 16 F :fzzz -0.0732 -0.2899 0.0000 -0.3000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7373 -0.1876 0.0110 -2.5022 -0.0000 -0.0503 -0.0864 2 F :px -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315 3 F :px -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890 4 F :dxz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468 5 F :dxz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658 6 F :fxxx 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819 7 F :fxyy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819 8 F :fxzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871 Orbital 8 1 F :px 0.0263 2 F :px -1.8083 3 F :px 0.1951 4 F :dxz -0.6965 5 F :dxz 0.4166 6 F :fxxx 0.3196 7 F :fxyy 0.3196 8 F :fxzz 0.2090 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7373 -0.1876 0.0110 -2.5022 0.0000 -0.0503 -0.0864 2 F :py -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315 3 F :py -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890 4 F :dyz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468 5 F :dyz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658 6 F :fxxy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819 7 F :fyyy 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819 8 F :fyzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871 Orbital 8 1 F :py 0.0263 2 F :py -1.8083 3 F :py 0.1951 4 F :dyz -0.6965 5 F :dyz 0.4166 6 F :fxxy 0.3196 7 F :fyyy 0.3196 8 F :fyzz 0.2090 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0033 -0.0254 -0.8208 2 F :dxy 0.7147 0.0058 0.4183 3 F :fxyz 0.0022 0.7073 -0.0247 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 12:04:46 2019 Host name : nazare073.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 -26.4444 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4442 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 : -199.2553205454560441 Iter. 1: Coupled cluster CC2 energy : -199.2553087703681740 Iter. 2: Coupled cluster CC2 energy : -199.2654736100998605 Iter. 3: Coupled cluster CC2 energy : -199.2681030936897741 Iter. 4: Coupled cluster CC2 energy : -199.2680618774649020 Iter. 5: Coupled cluster CC2 energy : -199.2680521311573330 Iter. 6: Coupled cluster CC2 energy : -199.2680620064853940 Iter. 7: Coupled cluster CC2 energy : -199.2680628739039435 Iter. 8: Coupled cluster CC2 energy : -199.2680626213476671 Iter. 9: Coupled cluster CC2 energy : -199.2680626179758576 CC2 energy converged to within 0.10D-07 is -199.268062617976 Final 2-norm of the CC vector function: 1.34538842D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total MP2 energy: -199.2553205455 Total CC2 energy: -199.2680626180 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9096561592 24.7530032470 2 1.0429471200 28.3800347932 3 1.0540934370 28.6833415061 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.358406458773032 @@ 1 2 -198.225115497968631 @@ 1 3 -198.213969181023316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0113 % Double Excitation Contribution : 15.9887 % ||T1||/||T2|| : 2.2923 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 | | -0.897423 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.216218 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.270256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.183315 Printed all double excitations greater than 0.079972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0465 % Double Excitation Contribution : 5.9535 % ||T1||/||T2|| : 3.9745 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 | | 0.927535 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.142914 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.090731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.193955 Printed all double excitations greater than 0.048800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1624 % Double Excitation Contribution : 11.8376 % ||T1||/||T2|| : 2.7290 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 | | 0.248839 | | 2 2 | 1 1 | 27 | | 0.532516 | | 3 3 | 1 1 | 34 | | 0.532516 | | 6 6 | 1 1 | 55 | | -0.320733 | | 7 7 | 1 1 | 62 | | -0.320733 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.098511 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.102328 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.102328 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.167638 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.167638 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.073636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.187790 Printed all double excitations greater than 0.068812 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8407322090 22.8774871566 2 0.9730640693 26.4784202500 3 1.0118070414 27.5326701501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.427330408982669 @@ 1 2 -198.294998548700221 @@ 1 3 -198.256255576568577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4116 % Double Excitation Contribution (+/-): 0.2681 % / 1.3203 % ||T1||/||T2|| : 7.8713 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 | | 0.970826 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.065937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2404 % Double Excitation Contribution (+/-): 0.7772 % / 0.9824 % ||T1||/||T2|| : 7.4720 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 | | 0.640343 | | 3 3 | 1 1 | 34 | | 0.640344 | | 6 6 | 1 1 | 55 | | 0.232228 | | 7 7 | 1 1 | 62 | | 0.232230 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.050291 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.050290 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057217 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057217 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.026955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1699 % Double Excitation Contribution (+/-): 1.1436 % / 1.6866 % ||T1||/||T2|| : 5.8595 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 | | -0.689561 | | 3 3 | 1 1 | 34 | | 0.689569 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.064916 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.064915 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.071531 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.071532 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.035856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033646 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985839047 2.6826045084 2 0.9182514368 24.9868926470 3 0.9456605586 25.7327327936 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.169478713249475 @@ 2 2 -198.349811181217575 @@ 2 3 -198.322402059328425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4893 % Double Excitation Contribution : 6.5107 % ||T1||/||T2|| : 3.7894 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 | | 0.962177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.200550 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.051599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193380 Printed all double excitations greater than 0.051032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8012 % Double Excitation Contribution : 12.1988 % ||T1||/||T2|| : 2.6828 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 | | 0.762770 | | 5 6 | 2 1 | 39 | | -0.538569 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.169704 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.231547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.187405 Printed all double excitations greater than 0.069854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2518 % Double Excitation Contribution : 4.7482 % ||T1||/||T2|| : 4.4789 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 | | 0.577046 | | 5 6 | 2 1 | 39 | | 0.784130 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.103965 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.062311 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.049195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043581 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0604167004 1.6440220483 2 0.8982456264 24.4425068561 3 0.9201135703 25.0375638788 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.207645917539082 @@ 2 2 -198.369816991531223 @@ 2 3 -198.347949047653941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3499 % Double Excitation Contribution (+/-): 0.3183 % / 1.3318 % ||T1||/||T2|| : 7.7202 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 | | 0.985207 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.083998 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.9911 % / 1.5584 % ||T1||/||T2|| : 6.1824 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 | | 0.940731 | | 5 6 | 2 1 | 39 | | 0.274719 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.083200 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.089978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6740 % Double Excitation Contribution (+/-): 1.7235 % / 2.6025 % ||T1||/||T2|| : 4.7028 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 | | -0.214380 | | 5 6 | 2 1 | 39 | | 0.946420 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.064124 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.095042 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.099716 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.075305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041598 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985839047 2.6826045084 2 0.9182514368 24.9868926470 3 0.9456605586 25.7327327936 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.169478713249475 @@ 3 2 -198.349811181217575 @@ 3 3 -198.322402059328425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4893 % Double Excitation Contribution : 6.5107 % ||T1||/||T2|| : 3.7894 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 | | 0.962177 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.200550 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.051599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193380 Printed all double excitations greater than 0.051032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8012 % Double Excitation Contribution : 12.1988 % ||T1||/||T2|| : 2.6828 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 | | 0.762770 | | 5 7 | 2 1 | 42 | | -0.538569 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.169704 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.231547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.187405 Printed all double excitations greater than 0.069854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2518 % Double Excitation Contribution : 4.7482 % ||T1||/||T2|| : 4.4789 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 | | 0.577046 | | 5 7 | 2 1 | 42 | | 0.784130 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.103965 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.049195 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.062311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195194 Printed all double excitations greater than 0.043581 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0604167004 1.6440220483 2 0.8982456264 24.4425068561 3 0.9201135703 25.0375638788 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.207645917539082 @@ 3 2 -198.369816991531195 @@ 3 3 -198.347949047653970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3499 % Double Excitation Contribution (+/-): 0.3183 % / 1.3318 % ||T1||/||T2|| : 7.7202 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 | | 0.985207 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.083998 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4505 % Double Excitation Contribution (+/-): 0.9911 % / 1.5584 % ||T1||/||T2|| : 6.1824 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 | | 0.940731 | | 5 7 | 2 1 | 42 | | 0.274719 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.083200 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.089978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197434 Printed all double excitations greater than 0.031935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6740 % Double Excitation Contribution (+/-): 1.7235 % / 2.6025 % ||T1||/||T2|| : 4.7028 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 | | -0.214380 | | 5 7 | 2 1 | 42 | | 0.946420 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.064124 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.095042 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.099716 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.075305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041598 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0328315418 28.1047759070 2 1.0342170719 28.1424780998 3 1.1197866491 30.4709447430 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.235231076217161 @@ 4 2 -198.233845546080460 @@ 4 3 -198.148275968833218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4834 % Double Excitation Contribution : 8.5166 % ||T1||/||T2|| : 3.2775 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 | | -0.674822 | | 3 2 | 1 1 | 7 | | 0.674771 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.066650 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.066656 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.156992 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.157005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191294 Printed all double excitations greater than 0.058366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8861 % Double Excitation Contribution : 9.1139 % ||T1||/||T2|| : 3.1579 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 | | 0.670192 | | 3 2 | 1 1 | 7 | | 0.670203 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.072109 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.072105 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.159651 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.159649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190668 Printed all double excitations greater than 0.060378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5461 % Double Excitation Contribution : 6.4539 % ||T1||/||T2|| : 3.8072 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 | | -0.677299 | | 7 6 | 1 1 | 24 | | 0.676813 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.127129 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.127219 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.055917 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.055952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050809 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0118068736 27.5326655849 2 1.0327583876 28.1027852808 3 1.1015565703 29.9748790639 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.256255744336784 @@ 4 2 -198.235304230386333 @@ 4 3 -198.166506047660391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1699 % Double Excitation Contribution (+/-): 1.1435 % / 1.6866 % ||T1||/||T2|| : 5.8596 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 | | 0.689567 | | 3 2 | 1 1 | 7 | | 0.689562 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.064915 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.064915 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.071531 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.071531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197150 Printed all double excitations greater than 0.033646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1626 % Double Excitation Contribution (+/-): 1.5672 % / 2.2701 % ||T1||/||T2|| : 5.0060 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 | | -0.691775 | | 3 2 | 1 1 | 7 | | 0.691785 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.073527 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.073527 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.080539 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.080539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039178 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3795 % Double Excitation Contribution (+/-): 1.5198 % / 2.1008 % ||T1||/||T2|| : 5.1595 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 | | -0.692252 | | 7 6 | 1 1 | 24 | | -0.692289 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.042729 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.042724 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.064750 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.070220 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.064745 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.070214 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.044458 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.044460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038055 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4840414068 13.1714366935 2 0.9713363798 26.4314074272 3 1.0068297237 27.3972304463 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.784021211192680 @@ 5 2 -198.296726238198005 @@ 5 3 -198.261232894250014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7320 % Double Excitation Contribution : 3.2680 % ||T1||/||T2|| : 5.4406 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 | | 0.935138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.045024 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.071281 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.055181 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.042311 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.042311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7177 % Double Excitation Contribution : 7.2823 % ||T1||/||T2|| : 3.5682 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 | | 0.680354 | | 3 7 | 1 1 | 63 | | -0.680354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.136615 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.136615 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.062072 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.062072 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068871 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6249 % Double Excitation Contribution : 11.3751 % ||T1||/||T2|| : 2.7913 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 | | -0.451478 | | 3 7 | 1 1 | 63 | | -0.451478 | | 5 1 | 1 1 | 1 | | 0.606288 | | 5 1 | 2 2 | 16 | | 0.293140 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.113758 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.113758 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.201272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.188282 Printed all double excitations greater than 0.067454 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1235495031 3.3619529989 2 0.9145768658 24.8869024853 3 0.9502321289 25.8571315473 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.144513114835888 @@ 5 2 -198.353485752158576 @@ 5 3 -198.317830489106512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5392 % Double Excitation Contribution (+/-): 0.1136 % / 0.3473 % ||T1||/||T2|| : 14.6970 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 | | 0.989148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.018526 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.015968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9917 % Double Excitation Contribution (+/-): 0.8457 % / 1.1626 % ||T1||/||T2|| : 6.9853 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 | | -0.656489 | | 3 7 | 1 1 | 63 | | -0.656489 | | 5 1 | 1 1 | 1 | | -0.239089 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.058717 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.058717 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.050742 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.050742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3355 % Double Excitation Contribution (+/-): 1.0804 % / 1.5841 % ||T1||/||T2|| : 6.0440 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 | | 0.694573 | | 3 7 | 1 1 | 63 | | -0.694573 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.065489 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.065489 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.060212 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.060212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032647 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.848 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1666451204 4.5346443973 2 0.8580688782 23.3492419245 3 1.0000444924 27.2125949095 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.101417497596941 @@ 6 2 -198.409993739732300 @@ 6 3 -198.268018125586593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0225 % Double Excitation Contribution : 7.9775 % ||T1||/||T2|| : 3.3964 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 | | 0.954928 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.229567 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0277 % Double Excitation Contribution : 7.9723 % ||T1||/||T2|| : 3.3976 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 | | 0.954375 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.194615 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.088887 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1707 % Double Excitation Contribution : 8.8293 % ||T1||/||T2|| : 3.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.946938 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.078384 | | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.070197 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.202656 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.059904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059428 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382972797 3.7632604135 2 0.8383883557 22.8137076634 3 0.9848194968 26.7983017060 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.129765338260853 @@ 6 2 -198.429674262300580 @@ 6 3 -198.283243121136337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.3028 % / 1.5595 % ||T1||/||T2|| : 7.2593 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 | | 0.984520 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.094835 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0857 % Double Excitation Contribution (+/-): 1.1577 % / 1.7566 % ||T1||/||T2|| : 5.7718 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 | | 0.976867 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092701 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.034588 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.085625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1280 % Double Excitation Contribution (+/-): 1.4941 % / 2.3779 % ||T1||/||T2|| : 4.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.972069 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.051053 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.098187 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.103759 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039355 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.851 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1666451204 4.5346443973 2 0.8580688782 23.3492419245 3 1.0000444924 27.2125949095 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.101417497596941 @@ 7 2 -198.409993739732300 @@ 7 3 -198.268018125586565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0225 % Double Excitation Contribution : 7.9775 % ||T1||/||T2|| : 3.3964 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 | | 0.954928 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.229567 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0277 % Double Excitation Contribution : 7.9723 % ||T1||/||T2|| : 3.3976 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 | | 0.954375 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.194615 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.088887 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1707 % Double Excitation Contribution : 8.8293 % ||T1||/||T2|| : 3.2134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.946938 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.078384 | | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.070197 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.202656 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.059904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190967 Printed all double excitations greater than 0.059428 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1382972797 3.7632604135 2 0.8383883557 22.8137076634 3 0.9848194968 26.7983017060 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.129765338260825 @@ 7 2 -198.429674262300608 @@ 7 3 -198.283243121136337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1377 % Double Excitation Contribution (+/-): 0.3028 % / 1.5595 % ||T1||/||T2|| : 7.2593 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 | | 0.984520 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.094835 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198129 Printed all double excitations greater than 0.027293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0857 % Double Excitation Contribution (+/-): 1.1577 % / 1.7566 % ||T1||/||T2|| : 5.7718 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 | | 0.976867 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092701 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.034588 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.085625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1280 % Double Excitation Contribution (+/-): 1.4941 % / 2.3779 % ||T1||/||T2|| : 4.9826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.972069 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.051053 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.098187 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.103759 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039355 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9701950692 26.4003507874 2 0.9713370623 26.4314259996 3 1.1821572666 32.1681355791 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.297867548747149 @@ 8 2 -198.296725555675039 @@ 8 3 -198.085905351338027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9513 % Double Excitation Contribution : 7.0487 % ||T1||/||T2|| : 3.6314 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 | | -0.681307 | | 3 6 | 1 1 | 24 | | 0.681064 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.135776 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.135828 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.060674 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.060696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7176 % Double Excitation Contribution : 7.2824 % ||T1||/||T2|| : 3.5682 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 | | 0.680248 | | 3 6 | 1 1 | 24 | | 0.680459 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.136631 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.136591 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.062088 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.062069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.192580 Printed all double excitations greater than 0.053972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9442 % Double Excitation Contribution : 8.0558 % ||T1||/||T2|| : 3.3784 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 | | -0.675346 | | 7 2 | 1 1 | 7 | | 0.675081 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.063865 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.063890 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.148195 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.148254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191775 Printed all double excitations greater than 0.056766 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9502279401 25.8570175652 2 0.9706588079 26.4129697583 3 1.1643279275 31.6829745820 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.317834677872185 @@ 8 2 -198.297403810083267 @@ 8 3 -198.103734690461408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution (+/-): 1.0804 % / 1.5843 % ||T1||/||T2|| : 6.0438 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 | | 0.694582 | | 3 6 | 1 1 | 24 | | 0.694565 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.065489 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.065492 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.060211 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.060214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8971 % Double Excitation Contribution (+/-): 1.2587 % / 1.8442 % ||T1||/||T2|| : 5.5882 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 | | -0.695478 | | 3 6 | 1 1 | 24 | | 0.695526 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.069365 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.069360 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.063902 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.063897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1660 % Double Excitation Contribution (+/-): 1.5851 % / 2.2489 % ||T1||/||T2|| : 5.0082 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 | | 0.692692 | | 7 2 | 1 1 | 7 | | 0.692712 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.070717 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.077594 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.070718 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.077594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039161 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 : -199.2680626179758576 Iter. 1: Coupled cluster CCSD energy : -199.2395897440223393 Iter. 2: Coupled cluster CCSD energy : -199.2504827832694048 Iter. 3: Coupled cluster CCSD energy : -199.2580185499467973 Iter. 4: Coupled cluster CCSD energy : -199.2587787202714082 Iter. 5: Coupled cluster CCSD energy : -199.2589472514901274 Iter. 6: Coupled cluster CCSD energy : -199.2589526204644415 Iter. 7: Coupled cluster CCSD energy : -199.2589454081327744 Iter. 8: Coupled cluster CCSD energy : -199.2589281289801590 Iter. 9: Coupled cluster CCSD energy : -199.2589260616143747 Iter. 10: Coupled cluster CCSD energy : -199.2589253654941217 Iter. 11: Coupled cluster CCSD energy : -199.2589249961674511 Iter. 12: Coupled cluster CCSD energy : -199.2589250228431865 Iter. 13: Coupled cluster CCSD energy : -199.2589250420933240 Iter. 14: Coupled cluster CCSD energy : -199.2589250070952858 Iter. 15: Coupled cluster CCSD energy : -199.2589250305628354 Iter. 16: Coupled cluster CCSD energy : -199.2589250350541761 CCSD energy converged to within 0.10D-07 is -199.258925035054 Final 2-norm of the CC vector function: 4.66965417D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2680626180 Total CCSD energy: -199.2589250351 +--------------------------------------------+ ! 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 0.3173351063 8.6351275000 2 0.6918803108 18.8270209637 3 0.8564636032 23.3055601680 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.941589928785987 @@ 1 2 -198.567044724283505 @@ 1 3 -198.402461431874940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1433 % Double Excitation Contribution : 99.8567 % ||T1||/||T2|| : 0.0379 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 | | -0.013281 | | 3 3 | 1 1 | 34 | | -0.013281 | | 5 5 | 1 1 | 41 | | -0.021334 | | 6 6 | 1 1 | 55 | | 0.015865 | | 7 7 | 1 1 | 62 | | 0.015865 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.558179 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.558179 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.412073 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.412073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.007571 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0660 % Double Excitation Contribution : 79.9340 % ||T1||/||T2|| : 0.5010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.151012 | | 1 1 | 3 2 | 16 | | -0.104144 | | 5 5 | 1 1 | 41 | | -0.399887 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.821408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.089590 Printed all double excitations greater than 0.178812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9083 % Double Excitation Contribution : 94.0917 % ||T1||/||T2|| : 0.2506 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 | | 0.080849 | | 1 1 | 2 2 | 15 | | -0.074481 | | 2 2 | 1 1 | 27 | | -0.060207 | | 3 3 | 1 1 | 34 | | -0.060207 | | 5 5 | 1 1 | 41 | | 0.193567 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.347642 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.347642 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.325192 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.469827 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.469827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.048614 Printed all double excitations greater than 0.194002 -------------------------- 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 0.8280801275 22.5332065064 2 0.9744125940 26.5151154735 3 1.0213700427 27.7928926516 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.430844907541427 @@ 1 2 -198.284512441085042 @@ 1 3 -198.237554992386151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4739 % Double Excitation Contribution (+/-): 0.1741 % / 2.3519 % ||T1||/||T2|| : 6.2119 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 | | 0.966231 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.103886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.3518 % / 1.1412 % ||T1||/||T2|| : 8.1228 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 | | 0.260116 | | 2 2 | 1 1 | 27 | | 0.580145 | | 3 3 | 1 1 | 34 | | 0.580145 | | 6 6 | 1 1 | 55 | | 0.328942 | | 7 7 | 1 1 | 62 | | 0.328942 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026478 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.034735 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026478 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.034735 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.045274 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.045274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1674 % Double Excitation Contribution (+/-): 0.2560 % / 1.5767 % ||T1||/||T2|| : 7.3189 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 | | -0.952027 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.078857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027075 ******************************************************************************* -------------------------- 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 0.0894294552 2.4334992654 2 0.6958087800 18.9339200481 3 0.9511641952 25.8824943625 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.169495579844721 @@ 2 2 -198.563116255096617 @@ 2 3 -198.307760839849834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4944 % Double Excitation Contribution : 11.5056 % ||T1||/||T2|| : 2.7733 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 | | 0.935843 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.303484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.188143 Printed all double excitations greater than 0.067840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6216 % Double Excitation Contribution : 89.3784 % ||T1||/||T2|| : 0.3447 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 | | -0.106727 | | 5 6 | 1 1 | 38 | | 0.291942 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.906338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.065182 Printed all double excitations greater than 0.189080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7350 % Double Excitation Contribution : 5.2650 % ||T1||/||T2|| : 4.2419 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 | | 0.739699 | | 5 6 | 2 1 | 39 | | 0.629820 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.050233 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.092901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045891 ******************************************************************************* -------------------------- 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 0.0559786073 1.5232553917 2 0.6284090857 17.0998810710 3 0.9039763767 24.5984485042 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.202946427720292 @@ 2 2 -198.630515949392986 @@ 2 3 -198.354948658314754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6286 % Double Excitation Contribution (+/-): 0.1593 % / 2.2121 % ||T1||/||T2|| : 6.4163 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 | | 0.981027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.124709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5068 % Double Excitation Contribution (+/-): 2.4284 % / 75.0648 % ||T1||/||T2|| : 0.5389 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 | | -0.196559 | | 1 2 | 3 1 | 17 | | -0.103773 | | 5 6 | 1 1 | 38 | | 0.399158 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.834179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.094883 Printed all double excitations greater than 0.176060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0760 % Double Excitation Contribution (+/-): 0.2783 % / 1.6457 % ||T1||/||T2|| : 7.1397 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 | | 0.757536 | | 5 6 | 2 1 | 39 | | 0.628749 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.028069 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058117 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.041215 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.046562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027742 ******************************************************************************* -------------------------- 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 0.0894294552 2.4334992654 2 0.6958087800 18.9339200481 3 0.9511641952 25.8824943625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.169495579844721 @@ 3 2 -198.563116255096617 @@ 3 3 -198.307760839849834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4944 % Double Excitation Contribution : 11.5056 % ||T1||/||T2|| : 2.7733 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 | | 0.935843 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.303484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.188143 Printed all double excitations greater than 0.067840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.6216 % Double Excitation Contribution : 89.3784 % ||T1||/||T2|| : 0.3447 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 | | -0.106727 | | 5 7 | 1 1 | 41 | | 0.291942 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.906338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.065182 Printed all double excitations greater than 0.189080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7350 % Double Excitation Contribution : 5.2650 % ||T1||/||T2|| : 4.2419 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 | | 0.739699 | | 5 7 | 2 1 | 42 | | 0.629820 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.092901 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.050233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194664 Printed all double excitations greater than 0.045891 ******************************************************************************* -------------------------- 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 0.0559786073 1.5232553917 2 0.6284090857 17.0998810710 3 0.9039763767 24.5984485042 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.202946427720320 @@ 3 2 -198.630515949392986 @@ 3 3 -198.354948658314754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6286 % Double Excitation Contribution (+/-): 0.1593 % / 2.2121 % ||T1||/||T2|| : 6.4163 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 | | 0.981027 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.124709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5068 % Double Excitation Contribution (+/-): 2.4284 % / 75.0648 % ||T1||/||T2|| : 0.5389 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 | | -0.196559 | | 1 3 | 3 1 | 20 | | -0.103773 | | 5 7 | 1 1 | 41 | | 0.399158 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.834179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.094883 Printed all double excitations greater than 0.176060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0760 % Double Excitation Contribution (+/-): 0.2783 % / 1.6457 % ||T1||/||T2|| : 7.1397 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 | | 0.757536 | | 5 7 | 2 1 | 42 | | 0.628749 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.028069 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058117 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.041215 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.046562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198067 Printed all double excitations greater than 0.027742 ******************************************************************************* -------------------------- 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 0.3140303296 8.5451999525 2 0.8053603843 21.9149708443 3 1.0583240952 28.7984635726 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.944894705449258 @@ 4 2 -198.453564650766396 @@ 4 3 -198.200600939874761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0476 % Double Excitation Contribution : 99.9524 % ||T1||/||T2|| : 0.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.009278 | | 3 2 | 1 1 | 7 | | -0.009278 | | 6 7 | 1 1 | 31 | | 0.011147 | | 7 6 | 1 1 | 24 | | 0.011147 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.805903 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.575642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004364 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3856 % Double Excitation Contribution : 99.6144 % ||T1||/||T2|| : 0.0622 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 | | -0.036284 | | 3 2 | 1 1 | 7 | | -0.036284 | | 6 7 | 1 1 | 31 | | -0.023419 | | 7 6 | 1 1 | 24 | | -0.023419 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.552753 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.784085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.012420 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9322 % Double Excitation Contribution : 6.0678 % ||T1||/||T2|| : 3.9345 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 | | -0.649402 | | 3 2 | 1 1 | 7 | | 0.649408 | | 6 7 | 1 1 | 31 | | -0.217016 | | 7 6 | 1 1 | 24 | | 0.217018 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.061384 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.061383 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.120771 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.120770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193837 Printed all double excitations greater than 0.049266 ******************************************************************************* -------------------------- 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 0.3089598538 8.4072252867 2 0.7229869807 19.6734765094 3 1.0249110949 27.8892495839 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.949965181271381 @@ 4 2 -198.535938054398230 @@ 4 3 -198.234013940171167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution (+/-): 0.0672 % / 99.7498 % ||T1||/||T2|| : 0.0428 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 | | 0.016818 | | 3 2 | 1 1 | 7 | | -0.016818 | | 6 7 | 1 1 | 31 | | -0.022772 | | 7 6 | 1 1 | 24 | | 0.022772 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.825474 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.544804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.008557 Printed all double excitations greater than 0.199817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0312 % Double Excitation Contribution (+/-): 0.0944 % / 98.8744 % ||T1||/||T2|| : 0.1021 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 | | 0.059673 | | 3 2 | 1 1 | 7 | | -0.059673 | | 6 7 | 1 1 | 31 | | 0.036916 | | 7 6 | 1 1 | 24 | | -0.036916 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.519981 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.802462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.020310 Printed all double excitations greater than 0.198966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2542 % Double Excitation Contribution (+/-): 0.2795 % / 1.4663 % ||T1||/||T2|| : 7.5021 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 | | 0.638539 | | 3 2 | 1 1 | 7 | | 0.638539 | | 6 7 | 1 1 | 31 | | 0.286712 | | 7 6 | 1 1 | 24 | | 0.286712 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027872 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.036605 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027872 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.036605 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.055925 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.055924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026425 ******************************************************************************* -------------------------- 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 0.4825516448 13.1308982074 2 0.7910309567 21.5250472858 3 0.8249404949 22.4477727570 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.776373390268958 @@ 5 2 -198.467894078314771 @@ 5 3 -198.433984540157326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5674 % Double Excitation Contribution : 6.4326 % ||T1||/||T2|| : 3.8139 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 | | 0.916244 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.079106 | | 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.052426 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.110234 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.099186 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.099186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4597 % Double Excitation Contribution : 99.5403 % ||T1||/||T2|| : 0.0680 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 | | -0.041847 | | 3 7 | 1 1 | 63 | | 0.041847 | | 6 2 | 1 1 | 29 | | -0.022005 | | 7 3 | 1 1 | 36 | | 0.022005 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.677572 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.677572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.013561 Printed all double excitations greater than 0.199540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7119 % Double Excitation Contribution : 91.2881 % ||T1||/||T2|| : 0.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.276513 | | 5 1 | 1 2 | 15 | | 0.089464 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.634048 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.634048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.059032 Printed all double excitations greater than 0.191090 ******************************************************************************* -------------------------- 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 0.1061289265 2.8879149945 2 0.3268217557 8.8932723617 3 0.3281058624 8.9282146829 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.152796108564758 @@ 5 2 -198.932103279382801 @@ 5 3 -198.930819172670368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5121 % Double Excitation Contribution (+/-): 0.1033 % / 0.3845 % ||T1||/||T2|| : 14.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.988834 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003512 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009030 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008974 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011599 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006267 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003430 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004964 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008255 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003341 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003527 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010957 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011075 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008813 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003891 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003533 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005264 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005264 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007268 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004579 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003325 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003325 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010908 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002898 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002898 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011557 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004228 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003052 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003052 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003152 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008255 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004501 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003557 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003362 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002872 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004092 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004282 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005336 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003086 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003622 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003135 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002872 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004092 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003637 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004282 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005336 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003086 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003622 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003135 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004120 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007300 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004725 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004120 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007300 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006020 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004506 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006058 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003271 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003421 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002836 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006020 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004506 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006058 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003271 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003421 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002836 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005029 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003356 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003383 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002873 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003166 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003191 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003105 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005560 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007511 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004076 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005344 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003256 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004085 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003687 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002838 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004918 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007489 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005560 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007511 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004076 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005344 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003256 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004085 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003687 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003105 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002838 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004918 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007489 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003247 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003247 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002894 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007330 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003181 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003186 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003186 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004422 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003948 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008209 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003266 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004067 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003374 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003664 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004810 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003379 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003969 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003469 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003247 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003247 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003186 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002894 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007330 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003181 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003186 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004422 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003948 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008209 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003266 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004067 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003374 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003664 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004810 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003379 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003969 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2124 % Double Excitation Contribution (+/-): 0.0651 % / 99.7225 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.025492 | | 3 7 | 1 1 | 63 | | 0.025492 | | 6 2 | 1 1 | 29 | | 0.017177 | | 7 3 | 1 1 | 36 | | -0.017177 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700052 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.009218 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3207 % Double Excitation Contribution (+/-): 0.0646 % / 99.6147 % ||T1||/||T2|| : 0.0567 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 | | 0.025641 | | 3 7 | 1 1 | 63 | | 0.025641 | | 5 1 | 1 1 | 1 | | 0.014049 | | 5 1 | 1 2 | 15 | | 0.029260 | | 6 2 | 1 1 | 29 | | -0.017137 | | 7 3 | 1 1 | 36 | | -0.017137 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699624 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.011326 Printed all double excitations greater than 0.199679 ******************************************************************************* -------------------------- 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 0.1434874117 3.9044910888 2 0.6405681390 17.4307457426 3 0.8897237421 24.2106145867 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.115437623362737 @@ 6 2 -198.618356896068519 @@ 6 3 -198.369201292966949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5035 % Double Excitation Contribution : 17.4965 % ||T1||/||T2|| : 2.1715 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 | | 0.903876 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.387783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.181663 Printed all double excitations greater than 0.083658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0718 % Double Excitation Contribution : 82.9282 % ||T1||/||T2|| : 0.4537 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 | | -0.111786 | | 5 2 | 1 1 | 15 | | 0.386566 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.871762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.082636 Printed all double excitations greater than 0.182130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6845 % Double Excitation Contribution : 6.3155 % ||T1||/||T2|| : 3.8515 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 | | 0.952137 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.148938 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051763 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.055680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193582 Printed all double excitations greater than 0.050261 ******************************************************************************* -------------------------- 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 0.1271543632 3.4600462322 2 0.5617783479 15.2867664658 3 0.8615834930 23.4448794567 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.131770671810727 @@ 6 2 -198.697146687143146 @@ 6 3 -198.397341542063032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4748 % Double Excitation Contribution (+/-): 0.1296 % / 3.3957 % ||T1||/||T2|| : 5.2313 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 | | 0.975708 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.166063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9937 % Double Excitation Contribution (+/-): 1.7160 % / 64.2903 % ||T1||/||T2|| : 0.7176 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 | | -0.200952 | | 5 2 | 1 1 | 15 | | 0.524270 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.769072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.116608 Printed all double excitations greater than 0.162489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0475 % Double Excitation Contribution (+/-): 0.4229 % / 1.5296 % ||T1||/||T2|| : 7.0863 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 | | 0.952676 | | 5 2 | 2 1 | 16 | | 0.249093 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.070818 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046160 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.038241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027947 ******************************************************************************* -------------------------- 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 0.1434874117 3.9044910888 2 0.6405681390 17.4307457426 3 0.8897237421 24.2106145867 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.115437623362737 @@ 7 2 -198.618356896068519 @@ 7 3 -198.369201292966949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5035 % Double Excitation Contribution : 17.4965 % ||T1||/||T2|| : 2.1715 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 | | 0.903876 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.387783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.181663 Printed all double excitations greater than 0.083658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0718 % Double Excitation Contribution : 82.9282 % ||T1||/||T2|| : 0.4537 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 | | -0.111786 | | 5 3 | 1 1 | 18 | | 0.386566 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.871762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.082636 Printed all double excitations greater than 0.182130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6845 % Double Excitation Contribution : 6.3155 % ||T1||/||T2|| : 3.8515 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 | | 0.952137 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.148938 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051763 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.055680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193582 Printed all double excitations greater than 0.050261 ******************************************************************************* -------------------------- 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 0.1271543632 3.4600462322 2 0.5617783479 15.2867664658 3 0.8615834930 23.4448794567 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.131770671810727 @@ 7 2 -198.697146687143146 @@ 7 3 -198.397341542063032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4748 % Double Excitation Contribution (+/-): 0.1296 % / 3.3957 % ||T1||/||T2|| : 5.2313 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 | | 0.975708 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.166063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9937 % Double Excitation Contribution (+/-): 1.7160 % / 64.2903 % ||T1||/||T2|| : 0.7176 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 | | -0.200952 | | 5 3 | 1 1 | 18 | | 0.524270 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.769072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.116608 Printed all double excitations greater than 0.162489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0475 % Double Excitation Contribution (+/-): 0.4229 % / 1.5296 % ||T1||/||T2|| : 7.0863 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 | | 0.952676 | | 5 3 | 2 1 | 19 | | 0.249093 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.070818 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046160 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.038241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027947 ******************************************************************************* -------------------------- 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 0.3250063543 8.8438727767 2 0.7910309567 21.5250472859 3 0.9974466147 27.1419030621 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.933918680784785 @@ 8 2 -198.467894078312639 @@ 8 3 -198.261478420332480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0535 % Double Excitation Contribution : 99.9465 % ||T1||/||T2|| : 0.0231 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 | | 0.012802 | | 3 6 | 1 1 | 24 | | -0.012802 | | 6 3 | 1 1 | 14 | | -0.008673 | | 7 2 | 1 1 | 7 | | 0.008673 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700817 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.004625 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4597 % Double Excitation Contribution : 99.5403 % ||T1||/||T2|| : 0.0680 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 | | -0.041847 | | 3 6 | 1 1 | 24 | | -0.041847 | | 6 3 | 1 1 | 14 | | -0.022005 | | 7 2 | 1 1 | 7 | | -0.022005 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677572 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.013561 Printed all double excitations greater than 0.199540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6666 % Double Excitation Contribution : 5.3334 % ||T1||/||T2|| : 4.2131 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 | | -0.678694 | | 3 6 | 1 1 | 24 | | 0.678695 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.109697 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.109697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194594 Printed all double excitations greater than 0.046188 ******************************************************************************* -------------------------- 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 0.3268217806 8.8932730411 2 0.7052646694 19.1912278883 3 0.9710613687 26.4239239963 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.932103254417740 @@ 8 2 -198.553660365671362 @@ 8 3 -198.287863666313342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2124 % Double Excitation Contribution (+/-): 0.0650 % / 99.7226 % ||T1||/||T2|| : 0.0461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.025492 | | 3 6 | 1 1 | 24 | | -0.025492 | | 6 3 | 1 1 | 14 | | 0.017176 | | 7 2 | 1 1 | 7 | | 0.017176 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700052 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.009218 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0890 % Double Excitation Contribution (+/-): 0.0971 % / 98.8139 % ||T1||/||T2|| : 0.1049 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 | | 0.062210 | | 3 6 | 1 1 | 24 | | -0.062210 | | 6 3 | 1 1 | 14 | | 0.036656 | | 7 2 | 1 1 | 7 | | -0.036656 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.675178 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.675178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.020871 Printed all double excitations greater than 0.198908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3524 % Double Excitation Contribution (+/-): 0.3618 % / 1.2859 % ||T1||/||T2|| : 7.7261 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 | | 0.682630 | | 3 6 | 1 1 | 24 | | 0.682630 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.053796 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.053796 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032967 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025672 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 : -199.2589250350541761 Iter. 1: Coupled cluster CC3 energy : -199.2839507175577012 Iter. 2: Coupled cluster CC3 energy : -199.2814026319751406 Iter. 3: Coupled cluster CC3 energy : -199.2843439682961844 Iter. 4: Coupled cluster CC3 energy : -199.2846531473842333 Iter. 5: Coupled cluster CC3 energy : -199.2845908609668584 Iter. 6: Coupled cluster CC3 energy : -199.2846327839008325 Iter. 7: Coupled cluster CC3 energy : -199.2846171746402604 Iter. 8: Coupled cluster CC3 energy : -199.2846167008421503 Iter. 9: Coupled cluster CC3 energy : -199.2846178332795830 Iter. 10: Coupled cluster CC3 energy : -199.2846169220961485 Iter. 11: Coupled cluster CC3 energy : -199.2846175535587179 Iter. 12: Coupled cluster CC3 energy : -199.2846176076103575 Iter. 13: Coupled cluster CC3 energy : -199.2846176957957312 Iter. 14: Coupled cluster CC3 energy : -199.2846175243209075 Iter. 15: Coupled cluster CC3 energy : -199.2846175759184177 Iter. 16: Coupled cluster CC3 energy : -199.2846176116796073 Iter. 17: Coupled cluster CC3 energy : -199.2846176243171783 Iter. 18: Coupled cluster CC3 energy : -199.2846176243374146 CC3 energy converged to within 0.10D-07 is -199.284617624337 Final 2-norm of the CC vector function: 2.49891824D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2589250351 Total CC3 energy: -199.2846176243 +--------------------------------------------+ ! 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= 0.856464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1746829616 4.7533651837 2 0.5564656680 15.1422010920 3 0.6701499436 18.2357075936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.109934662714323 @@ 1 2 -198.728151956324069 @@ 1 3 -198.614467680737675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0895 % Double Excitation Contribution : 99.9105 % ||T1||/||T2|| : 0.0299 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 | | -0.009652 | | 3 3 | 1 1 | 34 | | -0.009652 | | 5 5 | 1 1 | 41 | | -0.017186 | | 6 6 | 1 1 | 55 | | 0.012256 | | 7 7 | 1 1 | 62 | | 0.012256 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.568807 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.568807 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.397144 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.005983 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0067 % Double Excitation Contribution : 90.9933 % ||T1||/||T2|| : 0.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.103640 | | 1 1 | 3 2 | 16 | | -0.076177 | | 5 5 | 1 1 | 41 | | -0.262894 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.217967 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.217967 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.710292 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.345839 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.345839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.060022 Printed all double excitations greater than 0.190781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9413 % Double Excitation Contribution : 97.0587 % ||T1||/||T2|| : 0.1741 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 | | 0.042223 | | 1 1 | 2 2 | 15 | | -0.102642 | | 1 1 | 3 2 | 16 | | -0.067098 | | 5 5 | 1 1 | 41 | | -0.102117 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.291548 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.291548 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.632549 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.390845 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.390845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.034300 Printed all double excitations greater than 0.197037 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= 0.670150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179963 4.897051 2 0.564699 15.366253 3 0.678943 18.474976 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= 0.678943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179725 4.890563 2 0.564342 15.356533 3 0.678546 18.464188 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= 0.678546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179735 4.890852 2 0.564357 15.356924 3 0.678563 18.464633 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.606054810594458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0909 % Double Excitation Contribution : 99.9091 % ||T1||/||T2|| : 0.0302 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 | | -0.009832 | | 3 3 | 1 1 | 34 | | -0.009832 | | 5 5 | 1 1 | 41 | | -0.017175 | | 6 6 | 1 1 | 55 | | 0.012414 | | 7 7 | 1 1 | 62 | | 0.012414 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.567666 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.567665 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.398639 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.398639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.006031 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5052 % Double Excitation Contribution : 90.4948 % ||T1||/||T2|| : 0.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | -0.107753 | | 1 1 | 3 2 | 16 | | -0.078629 | | 5 5 | 1 1 | 41 | | -0.269628 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.207490 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.207485 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.727943 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.329457 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.329460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.061661 Printed all double excitations greater than 0.190257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6426 % Double Excitation Contribution : 97.3574 % ||T1||/||T2|| : 0.1648 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 | | 0.041792 | | 1 1 | 2 2 | 15 | | -0.099711 | | 1 1 | 3 2 | 16 | | -0.064543 | | 5 5 | 1 1 | 41 | | -0.091601 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.300541 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.300507 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.608462 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.403093 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.403113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.032512 Printed all double excitations greater than 0.197340 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= 0.564357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177033 4.817303 2 0.182770 4.973414 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= 0.182770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186519 5.075451 2 0.191921 5.222439 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= 0.191921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186308 5.069709 2 0.191718 5.216908 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= 0.191718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186313 5.069834 2 0.191722 5.217029 Converged root to diff. -0.000004 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.092895321884697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 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 | | 0.009761 | | 3 3 | 1 1 | 34 | | -0.009761 | | 6 6 | 1 1 | 55 | | -0.012589 | | 7 7 | 1 1 | 62 | | 0.012589 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578919 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578919 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.382583 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.382583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.004934 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0946 % Double Excitation Contribution : 99.9054 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010230 | | 3 3 | 1 1 | 34 | | -0.010230 | | 5 5 | 1 1 | 41 | | -0.017240 | | 6 6 | 1 1 | 55 | | 0.012776 | | 7 7 | 1 1 | 62 | | 0.012776 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.565388 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.565388 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.401577 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.401577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.006151 Printed all double excitations greater than 0.199905 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186437 5.073212 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186434 5.073136 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.098183310748340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0609 % Double Excitation Contribution : 99.9391 % ||T1||/||T2|| : 0.0247 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 | | 0.009767 | | 3 3 | 1 1 | 34 | | -0.009767 | | 6 6 | 1 1 | 55 | | -0.012597 | | 7 7 | 1 1 | 62 | | 0.012597 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578912 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578912 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.382591 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.382591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.004937 Printed all double excitations greater than 0.199939 -------------------------- 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= 1.021370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8239441965 22.4206620990 2 0.9704704740 26.4078449332 3 0.9985484507 27.1718855445 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.460673427821206 @@ 1 2 -198.314147150309907 @@ 1 3 -198.286069173630295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3809 % Double Excitation Contribution (+/-): 0.2203 % / 3.3988 % ||T1||/||T2|| : 5.1605 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 | | 0.961992 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2055 % Double Excitation Contribution (+/-): 0.4822 % / 2.3124 % ||T1||/||T2|| : 5.8978 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 | | 0.261453 | | 2 2 | 1 1 | 27 | | 0.579231 | | 3 3 | 1 1 | 34 | | 0.579231 | | 6 6 | 1 1 | 55 | | 0.321686 | | 7 7 | 1 1 | 62 | | 0.321686 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063997 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063997 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057301 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1388 % Double Excitation Contribution (+/-): 29.2599 % / 58.6013 % ||T1||/||T2|| : 0.3717 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 | | -0.335236 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.375919 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.331172 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.375919 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.331172 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.379443 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.379443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.069681 Printed all double excitations greater than 0.187469 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.998548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824046 22.423440 2 0.970508 26.408867 3 0.999286 27.191949 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.999286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824045 22.423416 2 0.970509 26.408894 3 0.999264 27.191359 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.285353522294287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3877 % Double Excitation Contribution (+/-): 0.2198 % / 3.3924 % ||T1||/||T2|| : 5.1656 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 | | 0.962003 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2182 % Double Excitation Contribution (+/-): 0.4810 % / 2.3008 % ||T1||/||T2|| : 5.9117 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 | | 0.260967 | | 2 2 | 1 1 | 27 | | 0.579360 | | 3 3 | 1 1 | 34 | | 0.579360 | | 6 6 | 1 1 | 55 | | 0.321739 | | 7 7 | 1 1 | 62 | | 0.321739 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063797 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063797 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057174 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.033357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7868 % Double Excitation Contribution (+/-): 28.9662 % / 58.2470 % ||T1||/||T2|| : 0.3829 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 | | -0.344711 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.373994 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.329816 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.373993 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.329815 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.378676 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.378675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.071517 Printed all double excitations greater than 0.186776 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824179 22.427057 2 0.970555 26.410135 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.314063000955770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3975 % Double Excitation Contribution (+/-): 0.2195 % / 3.3830 % ||T1||/||T2|| : 5.1729 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 | | 0.962026 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2372 % Double Excitation Contribution (+/-): 0.4786 % / 2.2842 % ||T1||/||T2|| : 5.9325 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 | | 0.260539 | | 2 2 | 1 1 | 27 | | 0.579461 | | 3 3 | 1 1 | 34 | | 0.579461 | | 6 6 | 1 1 | 55 | | 0.321854 | | 7 7 | 1 1 | 62 | | 0.321854 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063466 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063466 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057055 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033244 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824817 22.444418 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824817 22.444401 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.459801039536757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4426 % Double Excitation Contribution (+/-): 0.2168 % / 3.3406 % ||T1||/||T2|| : 5.2067 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 | | 0.962106 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.130737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037722 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.951164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0798217499 2.1720603051 2 0.5557336065 15.1222806849 3 0.9461809299 25.7468928156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.204795874427560 @@ 2 2 -198.728884017837487 @@ 2 3 -198.338436694439395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0370 % Double Excitation Contribution : 17.9630 % ||T1||/||T2|| : 2.1371 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 | | 0.901039 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.392698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181149 Printed all double excitations greater than 0.084766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0386 % Double Excitation Contribution : 85.9614 % ||T1||/||T2|| : 0.4041 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 | | -0.084708 | | 5 6 | 1 1 | 38 | | 0.357433 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.074936 Printed all double excitations greater than 0.185431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5037 % Double Excitation Contribution : 11.4963 % ||T1||/||T2|| : 2.7746 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 | | 0.777167 | | 5 6 | 2 1 | 39 | | 0.526700 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.131050 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.095966 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.104053 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.164291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.188153 Printed all double excitations greater than 0.067812 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= 0.946181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079848 2.172767 2 0.555920 15.127357 3 0.946192 25.747191 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.338425739055111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0465 % Double Excitation Contribution : 17.9535 % ||T1||/||T2|| : 2.1377 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 | | 0.901092 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.392579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181159 Printed all double excitations greater than 0.084743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0353 % Double Excitation Contribution : 85.9647 % ||T1||/||T2|| : 0.4041 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 | | -0.084738 | | 5 6 | 1 1 | 38 | | 0.357375 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.074928 Printed all double excitations greater than 0.185434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5087 % Double Excitation Contribution : 11.4913 % ||T1||/||T2|| : 2.7753 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 | | 0.777209 | | 5 6 | 2 1 | 39 | | 0.526686 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.131027 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.095953 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.104042 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.164231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067798 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= 0.555920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081764 2.224924 2 0.568861 15.479491 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= 0.568861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081705 2.223297 2 0.568478 15.469086 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= 0.568478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081706 2.223342 2 0.568490 15.469401 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.716127564552806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6809 % Double Excitation Contribution : 17.3191 % ||T1||/||T2|| : 2.1849 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 | | 0.904598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.384747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.181858 Printed all double excitations greater than 0.083232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8168 % Double Excitation Contribution : 86.1832 % ||T1||/||T2|| : 0.4004 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 | | -0.086760 | | 5 6 | 1 1 | 38 | | 0.353381 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.074342 Printed all double excitations greater than 0.185670 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083747 2.278864 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083739 2.278660 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.200878409898905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3003 % Double Excitation Contribution : 16.6997 % ||T1||/||T2|| : 2.2334 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 | | 0.908007 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.376943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.182538 Printed all double excitations greater than 0.081731 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.903976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0528933359 1.4393008862 2 0.4829398589 13.1414620502 3 0.8963174234 24.3900377818 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.231724288406696 @@ 2 2 -198.801677765461079 @@ 2 3 -198.388300200953665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2946 % Double Excitation Contribution (+/-): 0.1596 % / 3.5458 % ||T1||/||T2|| : 5.0978 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 | | 0.974347 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.166841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3618 % Double Excitation Contribution (+/-): 2.2895 % / 70.3487 % ||T1||/||T2|| : 0.6137 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 | | -0.149913 | | 5 6 | 1 1 | 38 | | 0.484930 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.104617 Printed all double excitations greater than 0.170456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1079 % Double Excitation Contribution (+/-): 0.3482 % / 3.5440 % ||T1||/||T2|| : 4.9692 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 | | 0.757496 | | 5 6 | 2 1 | 39 | | 0.612981 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.046637 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.110286 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.067053 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039457 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= 0.896317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052916 1.439920 2 0.483238 13.149573 3 0.896336 24.390538 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.388281825798231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2978 % Double Excitation Contribution (+/-): 0.1596 % / 3.5426 % ||T1||/||T2|| : 5.1001 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 | | 0.974364 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.166748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3594 % Double Excitation Contribution (+/-): 2.2902 % / 70.3504 % ||T1||/||T2|| : 0.6137 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 | | -0.150014 | | 5 6 | 1 1 | 38 | | 0.484858 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104612 Printed all double excitations greater than 0.170459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1101 % Double Excitation Contribution (+/-): 0.3479 % / 3.5420 % ||T1||/||T2|| : 4.9707 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 | | 0.757527 | | 5 6 | 2 1 | 39 | | 0.612963 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.046616 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.110256 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.067033 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.061919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039446 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= 0.483238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054369 1.479454 2 0.497367 13.534048 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= 0.497367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054324 1.478241 2 0.496938 13.522374 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= 0.496938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054325 1.478260 2 0.496951 13.522715 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.787666982117884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4450 % Double Excitation Contribution (+/-): 0.1592 % / 3.3957 % ||T1||/||T2|| : 5.2086 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 | | 0.975138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.162673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1867 % Double Excitation Contribution (+/-): 2.3134 % / 70.4999 % ||T1||/||T2|| : 0.6110 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 | | -0.154654 | | 5 6 | 1 1 | 38 | | 0.480695 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.104282 Printed all double excitations greater than 0.170661 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055680 1.515132 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055680 1.515120 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 -199.228937987307461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5671 % Double Excitation Contribution (+/-): 0.1589 % / 3.2740 % ||T1||/||T2|| : 5.3038 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 | | 0.975781 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.159217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037056 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.951164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0798217499 2.1720603051 2 0.5557336065 15.1222806849 3 0.9461809299 25.7468928156 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.204795874427560 @@ 3 2 -198.728884017837487 @@ 3 3 -198.338436694439395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0370 % Double Excitation Contribution : 17.9630 % ||T1||/||T2|| : 2.1371 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 | | 0.901039 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.392698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181149 Printed all double excitations greater than 0.084766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0386 % Double Excitation Contribution : 85.9614 % ||T1||/||T2|| : 0.4041 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 | | -0.084708 | | 5 7 | 1 1 | 41 | | 0.357433 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.074936 Printed all double excitations greater than 0.185431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5037 % Double Excitation Contribution : 11.4963 % ||T1||/||T2|| : 2.7746 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 | | 0.777167 | | 5 7 | 2 1 | 42 | | 0.526700 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.131050 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.095966 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.104053 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.164291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.188153 Printed all double excitations greater than 0.067812 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= 0.946181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079848 2.172767 2 0.555920 15.127357 3 0.946192 25.747191 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.338425739055111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0465 % Double Excitation Contribution : 17.9535 % ||T1||/||T2|| : 2.1377 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 | | 0.901092 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.392579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181159 Printed all double excitations greater than 0.084743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0353 % Double Excitation Contribution : 85.9647 % ||T1||/||T2|| : 0.4041 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 | | -0.084738 | | 5 7 | 1 1 | 41 | | 0.357375 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.074928 Printed all double excitations greater than 0.185434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5087 % Double Excitation Contribution : 11.4913 % ||T1||/||T2|| : 2.7753 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 | | 0.777209 | | 5 7 | 2 1 | 42 | | 0.526686 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.131027 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.095953 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.104042 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.164231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.188158 Printed all double excitations greater than 0.067798 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= 0.555920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081764 2.224924 2 0.568861 15.479491 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= 0.568861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081705 2.223297 2 0.568478 15.469086 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= 0.568478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081706 2.223342 2 0.568490 15.469401 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.716127564552806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6809 % Double Excitation Contribution : 17.3191 % ||T1||/||T2|| : 2.1849 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 | | 0.904598 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.384747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.181858 Printed all double excitations greater than 0.083232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8168 % Double Excitation Contribution : 86.1832 % ||T1||/||T2|| : 0.4004 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 | | -0.086760 | | 5 7 | 1 1 | 41 | | 0.353381 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.074342 Printed all double excitations greater than 0.185670 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083747 2.278864 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083739 2.278660 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.200878409898905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3003 % Double Excitation Contribution : 16.6997 % ||T1||/||T2|| : 2.2334 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 | | 0.908007 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.376943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.182538 Printed all double excitations greater than 0.081731 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.903976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0528933359 1.4393008862 2 0.4829398589 13.1414620502 3 0.8963174234 24.3900377818 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.231724288406724 @@ 3 2 -198.801677765461079 @@ 3 3 -198.388300200953665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2946 % Double Excitation Contribution (+/-): 0.1596 % / 3.5458 % ||T1||/||T2|| : 5.0978 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 | | 0.974347 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.166841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3618 % Double Excitation Contribution (+/-): 2.2895 % / 70.3487 % ||T1||/||T2|| : 0.6137 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 | | -0.149913 | | 5 7 | 1 1 | 41 | | 0.484930 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.104617 Printed all double excitations greater than 0.170456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1079 % Double Excitation Contribution (+/-): 0.3482 % / 3.5440 % ||T1||/||T2|| : 4.9692 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 | | 0.757496 | | 5 7 | 2 1 | 42 | | 0.612981 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.046637 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.110286 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.067053 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039457 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= 0.896317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052916 1.439920 2 0.483238 13.149573 3 0.896336 24.390538 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.388281825798231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2978 % Double Excitation Contribution (+/-): 0.1596 % / 3.5426 % ||T1||/||T2|| : 5.1001 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 | | 0.974364 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.166748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3594 % Double Excitation Contribution (+/-): 2.2902 % / 70.3504 % ||T1||/||T2|| : 0.6137 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 | | -0.150014 | | 5 7 | 1 1 | 41 | | 0.484858 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104612 Printed all double excitations greater than 0.170459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1101 % Double Excitation Contribution (+/-): 0.3479 % / 3.5420 % ||T1||/||T2|| : 4.9707 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 | | 0.757527 | | 5 7 | 2 1 | 42 | | 0.612963 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.046616 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.110256 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.067033 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.061919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039446 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= 0.483238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054369 1.479454 2 0.497367 13.534048 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= 0.497367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054324 1.478241 2 0.496938 13.522374 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= 0.496938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054325 1.478260 2 0.496951 13.522715 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.787666982117884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4450 % Double Excitation Contribution (+/-): 0.1592 % / 3.3957 % ||T1||/||T2|| : 5.2086 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 | | 0.975138 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.162673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1867 % Double Excitation Contribution (+/-): 2.3134 % / 70.4999 % ||T1||/||T2|| : 0.6110 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 | | -0.154654 | | 5 7 | 1 1 | 41 | | 0.480695 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.104282 Printed all double excitations greater than 0.170661 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055680 1.515132 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055680 1.515120 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 -199.228937987307461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5671 % Double Excitation Contribution (+/-): 0.1589 % / 3.2740 % ||T1||/||T2|| : 5.3038 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 | | 0.975781 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.159217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196537 Printed all double excitations greater than 0.037056 ******************************************************************************* -------------------------- 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= 1.058324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1619656670 4.4073099942 2 0.5372332043 14.6188591321 3 1.0068442557 27.3976258804 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.122651957313764 @@ 4 2 -198.747384420052953 @@ 4 3 -198.277773368676378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006369 | | 3 2 | 1 1 | 7 | | -0.006369 | | 6 7 | 1 1 | 31 | | 0.008412 | | 6 7 | 5 1 | 35 | | -0.003359 | | 7 6 | 1 1 | 24 | | 0.008412 | | 7 6 | 5 1 | 28 | | -0.003359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.837837 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.528300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.003310 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0594 % Double Excitation Contribution : 99.9406 % ||T1||/||T2|| : 0.0244 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 | | -0.013952 | | 3 2 | 1 1 | 7 | | -0.013952 | | 6 7 | 1 1 | 31 | | -0.007890 | | 7 6 | 1 1 | 24 | | -0.007890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.522691 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.831057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.004876 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2134 % Double Excitation Contribution : 99.7866 % ||T1||/||T2|| : 0.0462 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 | | 0.029781 | | 3 2 | 1 1 | 7 | | -0.029781 | | 6 7 | 1 1 | 31 | | 0.012623 | | 7 6 | 1 1 | 24 | | -0.012623 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.474441 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.474441 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500548 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.009238 Printed all double excitations greater than 0.199787 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= 1.006844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163724 4.455159 2 0.542019 14.749086 3 1.008518 27.443177 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= 1.008518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163668 4.453625 2 0.541867 14.744947 3 1.008465 27.441719 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.276152985912944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006407 | | 3 2 | 1 1 | 7 | | -0.006407 | | 6 7 | 1 1 | 31 | | 0.008458 | | 6 7 | 5 1 | 35 | | -0.003357 | | 7 6 | 1 1 | 24 | | 0.008458 | | 7 6 | 5 1 | 28 | | -0.003357 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.836814 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.529871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.003325 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0616 % Double Excitation Contribution : 99.9384 % ||T1||/||T2|| : 0.0248 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 | | -0.014218 | | 3 2 | 1 1 | 7 | | -0.014218 | | 6 7 | 1 1 | 31 | | -0.008088 | | 7 6 | 1 1 | 24 | | -0.008088 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.523958 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.829791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.004965 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2314 % Double Excitation Contribution : 99.7686 % ||T1||/||T2|| : 0.0482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.031053 | | 3 2 | 1 1 | 7 | | -0.031053 | | 6 7 | 1 1 | 31 | | 0.013118 | | 7 6 | 1 1 | 24 | | -0.013118 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.474724 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.474724 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500133 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.009621 Printed all double excitations greater than 0.199768 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= 0.541867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177636 4.833719 2 0.577401 15.711871 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= 0.577401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176680 4.807701 2 0.575101 15.649290 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= 0.575101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176742 4.809399 2 0.575251 15.653388 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= 0.575251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176738 4.809288 2 0.575242 15.653118 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.709376098078764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006746 | | 3 2 | 1 1 | 7 | | -0.006746 | | 6 7 | 1 1 | 31 | | 0.008772 | | 7 6 | 1 1 | 24 | | 0.008772 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.830054 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.540056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.003443 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0792 % Double Excitation Contribution : 99.9208 % ||T1||/||T2|| : 0.0282 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 | | -0.016188 | | 3 2 | 1 1 | 7 | | -0.016188 | | 6 7 | 1 1 | 31 | | -0.009556 | | 7 6 | 1 1 | 24 | | -0.009556 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.531924 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.821254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.005629 Printed all double excitations greater than 0.199921 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186657 5.079196 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186429 5.073002 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186435 5.073145 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.098182976521400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006966 | | 3 2 | 1 1 | 7 | | -0.006966 | | 6 7 | 1 1 | 31 | | 0.008983 | | 7 6 | 1 1 | 24 | | 0.008983 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.826031 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.545982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003521 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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= 1.024911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1532802128 4.1709667618 2 0.4550665277 12.3829901260 3 0.9964000485 27.1134245469 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.131337411555620 @@ 4 2 -198.829551096651329 @@ 4 3 -198.288217575823182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1048 % Double Excitation Contribution (+/-): 0.0686 % / 99.8266 % ||T1||/||T2|| : 0.0324 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 | | 0.011267 | | 3 2 | 1 1 | 7 | | -0.011267 | | 6 7 | 1 1 | 31 | | -0.017118 | | 6 7 | 5 1 | 35 | | 0.006975 | | 7 6 | 1 1 | 24 | | 0.017118 | | 7 6 | 5 1 | 28 | | -0.006975 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.875295 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.461482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.006475 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1875 % Double Excitation Contribution (+/-): 0.0846 % / 99.7279 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.025574 | | 3 2 | 1 1 | 7 | | -0.025574 | | 6 7 | 1 1 | 31 | | 0.011669 | | 7 6 | 1 1 | 24 | | -0.011669 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.455522 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.869398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.008661 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1504 % Double Excitation Contribution (+/-): 33.3291 % / 66.5204 % ||T1||/||T2|| : 0.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.025745 | | 3 2 | 1 1 | 7 | | -0.025717 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.401402 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.356525 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.401399 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.356685 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396476 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.396301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.007758 Printed all double excitations greater than 0.199849 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154349 4.200054 2 0.457718 12.455139 3 0.997350 27.139262 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154314 4.199097 2 0.457631 12.452763 3 0.997318 27.138410 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.287299373895195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution (+/-): 0.0686 % / 99.8260 % ||T1||/||T2|| : 0.0325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.011314 | | 3 2 | 1 1 | 7 | | -0.011315 | | 6 7 | 1 1 | 31 | | -0.017174 | | 6 7 | 5 1 | 35 | | 0.006970 | | 7 6 | 1 1 | 24 | | 0.017174 | | 7 6 | 5 1 | 28 | | -0.006970 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.874394 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.463148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.006493 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1913 % Double Excitation Contribution (+/-): 0.0846 % / 99.7241 % ||T1||/||T2|| : 0.0438 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 | | 0.025829 | | 3 2 | 1 1 | 7 | | -0.025829 | | 6 7 | 1 1 | 31 | | 0.011882 | | 7 6 | 1 1 | 24 | | -0.011882 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.457018 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.868355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.008747 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1562 % Double Excitation Contribution (+/-): 33.2620 % / 66.5818 % ||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 3 | 1 1 | 14 | | -0.026295 | | 3 2 | 1 1 | 7 | | -0.026279 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.400983 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.356996 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.400973 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.357251 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396669 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.396391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.007905 Printed all double excitations greater than 0.199844 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= 0.457631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171517 4.667227 2 0.498227 13.557440 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= 0.498227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170388 4.636502 2 0.495684 13.488254 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= 0.495684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170460 4.638440 2 0.495845 13.492637 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= 0.495845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170455 4.638317 2 0.495835 13.492359 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.788782549689756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1144 % Double Excitation Contribution (+/-): 0.0673 % / 99.8183 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.012075 | | 3 2 | 1 1 | 7 | | -0.012075 | | 6 7 | 1 1 | 31 | | -0.017942 | | 6 7 | 5 1 | 35 | | 0.006919 | | 7 6 | 1 1 | 24 | | 0.017942 | | 7 6 | 5 1 | 28 | | -0.006919 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.862213 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.484904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006765 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2515 % Double Excitation Contribution (+/-): 0.0848 % / 99.6637 % ||T1||/||T2|| : 0.0502 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 | | 0.029606 | | 3 2 | 1 1 | 7 | | -0.029606 | | 6 7 | 1 1 | 31 | | 0.014963 | | 7 6 | 1 1 | 24 | | -0.014963 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.476171 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.854000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.010030 Printed all double excitations greater than 0.199748 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178929 4.868900 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178723 4.863296 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178728 4.863432 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.105889792375905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1188 % Double Excitation Contribution (+/-): 0.0668 % / 99.8144 % ||T1||/||T2|| : 0.0345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.012428 | | 3 2 | 1 1 | 7 | | -0.012428 | | 6 7 | 1 1 | 31 | | -0.018300 | | 6 7 | 5 1 | 35 | | 0.006900 | | 7 6 | 1 1 | 24 | | 0.018300 | | 7 6 | 5 1 | 28 | | -0.006900 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.857115 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.493635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006894 Printed all double excitations greater than 0.199881 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.824940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4524945318 12.3130025589 2 0.5383205211 14.6484465289 3 0.6147847688 16.7291445493 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.832123092494697 @@ 5 2 -198.746297103196412 @@ 5 3 -198.669832855571514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4160 % Double Excitation Contribution : 11.5840 % ||T1||/||T2|| : 2.7627 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 | | 0.906005 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.103210 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.193546 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.193546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188060 Printed all double excitations greater than 0.068071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0680 % Double Excitation Contribution : 99.9320 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.014122 | | 3 7 | 1 1 | 63 | | 0.014122 | | 6 2 | 1 1 | 29 | | -0.009937 | | 7 3 | 1 1 | 36 | | 0.009937 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.692580 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.692580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005215 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3268 % Double Excitation Contribution : 91.6732 % ||T1||/||T2|| : 0.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.136827 | | 5 1 | 1 2 | 15 | | 0.248055 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.649501 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.649501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.057713 Printed all double excitations greater than 0.191492 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= 0.614785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456961 12.434542 2 0.554063 15.076828 3 0.627988 17.088430 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= 0.627988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456705 12.427574 2 0.553144 15.051812 3 0.627216 17.067405 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= 0.627216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456719 12.427954 2 0.553198 15.053276 3 0.627261 17.068646 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.657356421782907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0369 % Double Excitation Contribution : 10.9631 % ||T1||/||T2|| : 2.8498 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 | | 0.907921 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.066967 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105298 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.184210 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.184210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.188719 Printed all double excitations greater than 0.066221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0764 % Double Excitation Contribution : 99.9236 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.015153 | | 3 7 | 1 1 | 63 | | 0.015153 | | 6 2 | 1 1 | 29 | | -0.010472 | | 7 3 | 1 1 | 36 | | 0.010472 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691668 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.005528 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6040 % Double Excitation Contribution : 92.3960 % ||T1||/||T2|| : 0.2869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.140341 | | 5 1 | 1 2 | 15 | | 0.231600 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.651503 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.651503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.055151 Printed all double excitations greater than 0.192246 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= 0.553198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458114 12.465903 2 0.558241 15.190523 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= 0.558241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458020 12.463367 2 0.557906 15.181397 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= 0.557906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458028 12.463572 2 0.557929 15.182009 Converged root to diff. -0.000022 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.726689046601876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2218 % Double Excitation Contribution : 10.7782 % ||T1||/||T2|| : 2.8771 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 | | 0.908464 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.067456 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105921 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.181337 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.181337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.188915 Printed all double excitations greater than 0.065660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0792 % Double Excitation Contribution : 99.9208 % ||T1||/||T2|| : 0.0282 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 | | -0.015482 | | 3 7 | 1 1 | 63 | | 0.015482 | | 6 2 | 1 1 | 29 | | -0.010647 | | 7 3 | 1 1 | 36 | | 0.010647 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691372 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.005628 Printed all double excitations greater than 0.199921 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459779 12.511213 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459751 12.510469 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.824866320831831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4490 % Double Excitation Contribution : 10.5510 % ||T1||/||T2|| : 2.9117 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 | | 0.909080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.068110 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.106691 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.177717 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.177717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.189155 Printed all double excitations greater than 0.064965 ******************************************************************************* -------------------------- 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= 0.328106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1179758853 3.2102871412 2 0.1994065356 5.4261278539 3 0.2009768303 5.4688577465 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.166641739080944 @@ 5 2 -199.085211088748849 @@ 5 3 -199.083640794040576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4466 % Double Excitation Contribution (+/-): 0.1082 % / 0.4453 % ||T1||/||T2|| : 13.4050 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 | | 0.988784 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009708 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009650 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012230 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006503 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003577 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005065 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003410 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003411 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011794 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011340 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003067 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003067 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009380 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004122 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005594 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005594 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007657 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004782 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003461 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003461 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011667 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011987 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004393 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003199 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004788 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003750 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003513 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004257 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004553 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005666 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003251 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003776 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004257 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003797 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004553 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005666 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003251 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003776 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004165 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007585 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004616 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004165 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007585 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006018 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004628 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006019 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003141 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003319 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006018 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004628 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006019 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003141 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003319 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004987 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003296 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003295 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003156 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003233 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005814 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004161 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005311 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003245 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003980 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003810 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005221 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007920 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005814 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004161 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005311 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003245 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003980 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003810 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005221 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007920 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008063 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004700 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004110 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009103 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004305 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003412 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003784 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013546 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003771 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003678 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004117 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008063 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004700 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004110 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009103 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004305 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003412 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003784 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013546 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003771 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003678 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004117 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1342 % Double Excitation Contribution (+/-): 0.0649 % / 99.8009 % ||T1||/||T2|| : 0.0367 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 | | -0.019237 | | 3 7 | 1 1 | 63 | | 0.019237 | | 6 2 | 1 1 | 29 | | 0.013943 | | 7 3 | 1 1 | 36 | | -0.013943 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699985 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007326 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6902 % Double Excitation Contribution (+/-): 0.0648 % / 99.2450 % ||T1||/||T2|| : 0.0834 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 | | 0.018618 | | 3 7 | 1 1 | 63 | | 0.018618 | | 5 1 | 1 2 | 15 | | 0.073646 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697991 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.016616 Printed all double excitations greater than 0.199309 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= 0.200977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118138 3.214692 2 0.202229 5.502920 3 0.203787 5.545325 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= 0.203787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118135 3.214614 2 0.202168 5.501265 3 0.203728 5.543710 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.080890007311496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4497 % Double Excitation Contribution (+/-): 0.1080 % / 0.4423 % ||T1||/||T2|| : 13.4432 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 | | 0.988793 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009691 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009632 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012218 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006499 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003574 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003409 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003415 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011776 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011329 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003034 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003034 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009358 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004112 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005585 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005585 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007651 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004778 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003456 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003456 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011648 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011978 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004390 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004780 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003746 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003510 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004246 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004545 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005656 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003247 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003772 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004246 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003793 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004545 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005656 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003247 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003772 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004167 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007577 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004618 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004167 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007577 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006024 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004622 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003146 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003322 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006024 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004622 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003146 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003322 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004990 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003297 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003299 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005804 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004157 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005315 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003984 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003808 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005216 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007909 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005804 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004157 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005315 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003984 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003808 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005216 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007909 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008051 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004693 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004106 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009089 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004299 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003781 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013114 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003723 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003666 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004116 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008051 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004693 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004106 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009089 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004299 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003781 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013114 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003723 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003666 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004116 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1359 % Double Excitation Contribution (+/-): 0.0648 % / 99.7993 % ||T1||/||T2|| : 0.0369 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 | | -0.019399 | | 3 7 | 1 1 | 63 | | 0.019399 | | 6 2 | 1 1 | 29 | | 0.014034 | | 7 3 | 1 1 | 36 | | -0.014034 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699967 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007374 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6612 % Double Excitation Contribution (+/-): 0.0646 % / 99.2742 % ||T1||/||T2|| : 0.0816 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 | | 0.018824 | | 3 7 | 1 1 | 63 | | 0.018824 | | 5 1 | 1 2 | 15 | | 0.071525 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698082 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.016262 Printed all double excitations greater than 0.199338 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= 0.202168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118136 3.214657 2 0.202203 5.502219 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.082414786551624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4497 % Double Excitation Contribution (+/-): 0.1080 % / 0.4423 % ||T1||/||T2|| : 13.4432 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 | | 0.988793 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009691 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009632 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012218 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006499 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003574 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003409 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003415 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011776 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011329 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003034 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003034 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009358 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004112 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005585 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005585 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007651 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004778 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003456 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003456 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011648 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011978 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004390 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004780 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003746 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003510 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004246 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004545 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005656 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003247 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003772 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004246 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003793 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004545 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005656 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003247 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003772 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004167 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007577 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004618 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004167 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007577 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006024 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004622 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003146 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003322 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006024 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004622 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003146 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003322 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004990 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003297 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003299 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005804 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004157 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005315 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003984 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003808 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005216 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007909 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005804 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004157 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005315 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003984 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003808 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005216 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007909 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008051 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004693 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004106 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009089 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004299 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003781 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013114 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003723 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003666 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004116 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008051 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004693 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004106 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009089 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004299 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003781 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013114 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003723 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003666 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004116 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1359 % Double Excitation Contribution (+/-): 0.0648 % / 99.7993 % ||T1||/||T2|| : 0.0369 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 | | -0.019399 | | 3 7 | 1 1 | 63 | | 0.019399 | | 6 2 | 1 1 | 29 | | 0.014034 | | 7 3 | 1 1 | 36 | | -0.014034 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699967 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007374 Printed all double excitations greater than 0.199864 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118237 3.217395 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118237 3.217393 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.166380618272115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4503 % Double Excitation Contribution (+/-): 0.1079 % / 0.4418 % ||T1||/||T2|| : 13.4509 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 | | 0.988794 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003530 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009683 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009622 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012211 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003572 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008474 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003408 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003417 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011765 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011323 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003019 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003019 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009340 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004105 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005580 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005580 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007646 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004775 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003454 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003454 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011639 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011974 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004389 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008474 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004774 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003742 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003506 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004240 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004540 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005650 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003244 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003769 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003179 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004240 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003790 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004540 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005650 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003244 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003769 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003179 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007576 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004619 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007576 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006022 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004619 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003148 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003324 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006022 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004619 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003148 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003324 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004991 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003298 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003301 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005798 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007612 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004155 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005318 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003987 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003806 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005210 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007906 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005798 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007612 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004155 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005318 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003987 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003806 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005210 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007906 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003301 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003301 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008043 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003243 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003243 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004691 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004105 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009079 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004295 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003780 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013088 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003712 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003659 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004114 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003520 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003301 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003301 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003243 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008043 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003243 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004691 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004105 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009079 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004295 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003780 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013088 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003712 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003659 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004114 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002966 ******************************************************************************* -------------------------- 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= 0.889724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1212532417 3.2994685468 2 0.5118250621 13.9274684137 3 0.8857695542 24.1030156605 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.163364382630107 @@ 6 2 -198.772792562213795 @@ 6 3 -198.398848070150223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1715 % Double Excitation Contribution : 29.8285 % ||T1||/||T2|| : 1.5338 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 | | 0.833417 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.521138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167537 Printed all double excitations greater than 0.109231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1677 % Double Excitation Contribution : 74.8323 % ||T1||/||T2|| : 0.5799 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 | | 0.487293 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.829270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100335 Printed all double excitations greater than 0.173011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8253 % Double Excitation Contribution : 10.1747 % ||T1||/||T2|| : 2.9712 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 | | 0.933806 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.192087 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.093491 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.079149 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.077925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189552 Printed all double excitations greater than 0.063796 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= 0.885770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121287 3.300378 2 0.511958 13.931091 3 0.885771 24.103068 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.398846137590084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1865 % Double Excitation Contribution : 29.8135 % ||T1||/||T2|| : 1.5343 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 | | 0.833507 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.520992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167555 Printed all double excitations greater than 0.109203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1599 % Double Excitation Contribution : 74.8401 % ||T1||/||T2|| : 0.5798 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 | | 0.487207 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.829306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100319 Printed all double excitations greater than 0.173020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8294 % Double Excitation Contribution : 10.1706 % ||T1||/||T2|| : 2.9719 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 | | 0.933833 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.192033 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.093486 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.079133 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.077916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 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= 0.511958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124155 3.378443 2 0.523284 14.239293 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= 0.523284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124073 3.376209 2 0.522978 14.230958 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= 0.522978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124076 3.376268 2 0.522987 14.231189 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.761631051387383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4078 % Double Excitation Contribution : 28.5922 % ||T1||/||T2|| : 1.5803 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 | | 0.840782 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.509313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.169006 Printed all double excitations greater than 0.106943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5341 % Double Excitation Contribution : 75.4659 % ||T1||/||T2|| : 0.5702 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 | | 0.480163 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.832031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.099064 Printed all double excitations greater than 0.173742 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126674 3.446983 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126659 3.446565 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.157958701141382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4461 % Double Excitation Contribution : 27.5539 % ||T1||/||T2|| : 1.6215 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 | | 0.846914 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.499174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.170231 Printed all double excitations greater than 0.104984 ******************************************************************************* -------------------------- 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= 0.861583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1145363332 3.1166921698 2 0.4228995675 11.5076826148 3 0.8576912587 23.3389663735 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.170081291097176 @@ 6 2 -198.861718056789897 @@ 6 3 -198.426926365655163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9508 % Double Excitation Contribution (+/-): 0.1177 % / 6.9315 % ||T1||/||T2|| : 3.6312 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 | | 0.957772 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.249049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9147 % Double Excitation Contribution (+/-): 1.5184 % / 51.5668 % ||T1||/||T2|| : 0.9401 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 | | -0.148002 | | 5 2 | 1 1 | 15 | | 0.656019 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.690617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.136989 Printed all double excitations greater than 0.145719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9217 % Double Excitation Contribution (+/-): 0.5767 % / 2.5016 % ||T1||/||T2|| : 5.6112 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 | | 0.946743 | | 5 2 | 2 1 | 16 | | 0.250520 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.088928 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045099 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.037582 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055322 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.060815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 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= 0.857691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114558 3.117286 2 0.423044 11.511625 3 0.857692 23.338978 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.426925935234522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9561 % Double Excitation Contribution (+/-): 0.1178 % / 6.9261 % ||T1||/||T2|| : 3.6327 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 | | 0.957800 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.248941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.053081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9033 % Double Excitation Contribution (+/-): 1.5188 % / 51.5779 % ||T1||/||T2|| : 0.9399 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 | | -0.148052 | | 5 2 | 1 1 | 15 | | 0.655917 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.690686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.136972 Printed all double excitations greater than 0.145735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9228 % Double Excitation Contribution (+/-): 0.5763 % / 2.5008 % ||T1||/||T2|| : 5.6123 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 | | 0.946758 | | 5 2 | 2 1 | 16 | | 0.250489 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.088909 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045092 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.037577 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055299 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.060806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 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= 0.423044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116998 3.183664 2 0.437186 11.896443 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= 0.437186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116924 3.181675 2 0.436781 11.885404 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= 0.436781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116926 3.181710 2 0.436792 11.885711 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.847825785766076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4374 % Double Excitation Contribution (+/-): 0.1183 % / 6.4443 % ||T1||/||T2|| : 3.7733 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 | | 0.960331 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.239308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8891 % Double Excitation Contribution (+/-): 1.5440 % / 52.5669 % ||T1||/||T2|| : 0.9209 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 | | -0.153369 | | 5 2 | 1 1 | 15 | | 0.646350 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.696569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.135483 Printed all double excitations greater than 0.147120 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118466 3.223623 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118466 3.223624 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.166151604114759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7096 % Double Excitation Contribution (+/-): 0.1187 % / 6.1717 % ||T1||/||T2|| : 3.8597 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 | | 0.961756 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.233686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050161 ******************************************************************************* -------------------------- 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= 0.889724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1212532417 3.2994685468 2 0.5118250621 13.9274684137 3 0.8857695542 24.1030156605 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.163364382630107 @@ 7 2 -198.772792562213823 @@ 7 3 -198.398848070150251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1715 % Double Excitation Contribution : 29.8285 % ||T1||/||T2|| : 1.5338 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 | | 0.833417 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.521138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167537 Printed all double excitations greater than 0.109231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1677 % Double Excitation Contribution : 74.8323 % ||T1||/||T2|| : 0.5799 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 | | 0.487293 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.829270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100335 Printed all double excitations greater than 0.173011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8253 % Double Excitation Contribution : 10.1747 % ||T1||/||T2|| : 2.9712 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 | | 0.933806 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.192087 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.093491 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.079149 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.077925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189552 Printed all double excitations greater than 0.063796 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= 0.885770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121287 3.300378 2 0.511958 13.931091 3 0.885771 24.103068 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.398846137590084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1865 % Double Excitation Contribution : 29.8135 % ||T1||/||T2|| : 1.5343 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 | | 0.833507 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.520992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167555 Printed all double excitations greater than 0.109203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1599 % Double Excitation Contribution : 74.8401 % ||T1||/||T2|| : 0.5798 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 | | 0.487207 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.829306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100319 Printed all double excitations greater than 0.173020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8294 % Double Excitation Contribution : 10.1706 % ||T1||/||T2|| : 2.9719 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 | | 0.933833 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.192033 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.093486 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.079133 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.077916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.189557 Printed all double excitations greater than 0.063783 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= 0.511958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124155 3.378443 2 0.523284 14.239293 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= 0.523284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124073 3.376209 2 0.522978 14.230958 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= 0.522978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124076 3.376268 2 0.522987 14.231189 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.761631051387383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4078 % Double Excitation Contribution : 28.5922 % ||T1||/||T2|| : 1.5803 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 | | 0.840782 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.509313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.169006 Printed all double excitations greater than 0.106943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5341 % Double Excitation Contribution : 75.4659 % ||T1||/||T2|| : 0.5702 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 | | 0.480163 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.832031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.099064 Printed all double excitations greater than 0.173742 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126674 3.446983 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126659 3.446565 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.157958701141382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4461 % Double Excitation Contribution : 27.5539 % ||T1||/||T2|| : 1.6215 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 | | 0.846914 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.499174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.170231 Printed all double excitations greater than 0.104984 ******************************************************************************* -------------------------- 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= 0.861583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1145363332 3.1166921698 2 0.4228995675 11.5076826148 3 0.8576912587 23.3389663735 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.170081291097176 @@ 7 2 -198.861718056789897 @@ 7 3 -198.426926365655163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9508 % Double Excitation Contribution (+/-): 0.1177 % / 6.9315 % ||T1||/||T2|| : 3.6312 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 | | 0.957772 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.249049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192822 Printed all double excitations greater than 0.053101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9147 % Double Excitation Contribution (+/-): 1.5184 % / 51.5668 % ||T1||/||T2|| : 0.9401 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 | | -0.148002 | | 5 3 | 1 1 | 18 | | 0.656019 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.690617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.136989 Printed all double excitations greater than 0.145719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9217 % Double Excitation Contribution (+/-): 0.5767 % / 2.5016 % ||T1||/||T2|| : 5.6112 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 | | 0.946743 | | 5 3 | 2 1 | 19 | | 0.250520 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.088928 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045099 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.037582 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055322 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.060815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196898 Printed all double excitations greater than 0.035090 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= 0.857691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114558 3.117286 2 0.423044 11.511625 3 0.857692 23.338978 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.426925935234550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9561 % Double Excitation Contribution (+/-): 0.1178 % / 6.9261 % ||T1||/||T2|| : 3.6327 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 | | 0.957800 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.248941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192828 Printed all double excitations greater than 0.053081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9033 % Double Excitation Contribution (+/-): 1.5188 % / 51.5779 % ||T1||/||T2|| : 0.9399 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 | | -0.148052 | | 5 3 | 1 1 | 18 | | 0.655917 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.690686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.136972 Printed all double excitations greater than 0.145735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9228 % Double Excitation Contribution (+/-): 0.5763 % / 2.5008 % ||T1||/||T2|| : 5.6123 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 | | 0.946758 | | 5 3 | 2 1 | 19 | | 0.250489 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.088909 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045092 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.037577 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055299 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.060806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 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= 0.423044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116998 3.183664 2 0.437186 11.896443 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= 0.437186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116924 3.181675 2 0.436781 11.885404 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= 0.436781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116926 3.181710 2 0.436792 11.885711 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.847825785766105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4374 % Double Excitation Contribution (+/-): 0.1183 % / 6.4443 % ||T1||/||T2|| : 3.7733 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 | | 0.960331 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.239308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193326 Printed all double excitations greater than 0.051235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8891 % Double Excitation Contribution (+/-): 1.5440 % / 52.5669 % ||T1||/||T2|| : 0.9209 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 | | -0.153369 | | 5 3 | 1 1 | 18 | | 0.646350 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.696569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.135483 Printed all double excitations greater than 0.147120 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118466 3.223623 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118466 3.223624 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.166151604114759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7096 % Double Excitation Contribution (+/-): 0.1187 % / 6.1717 % ||T1||/||T2|| : 3.8597 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 | | 0.961756 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.233686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193607 Printed all double excitations greater than 0.050161 ******************************************************************************* -------------------------- 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= 0.997447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1798677572 4.8944506485 2 0.5233184374 14.2402190652 3 0.9943631199 27.0579968996 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.104749867123445 @@ 8 2 -198.761299186901340 @@ 8 3 -198.290254504445954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.008996 | | 3 6 | 1 1 | 24 | | -0.008996 | | 6 3 | 1 1 | 14 | | -0.006695 | | 7 2 | 1 1 | 7 | | 0.006695 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700677 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003480 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0604 % Double Excitation Contribution : 99.9396 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.013132 | | 3 6 | 1 1 | 24 | | -0.013132 | | 6 3 | 1 1 | 14 | | -0.009409 | | 7 2 | 1 1 | 7 | | -0.009409 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693485 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.004914 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5494 % Double Excitation Contribution : 8.4506 % ||T1||/||T2|| : 3.2914 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 | | -0.667557 | | 3 6 | 1 1 | 24 | | 0.667557 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.140029 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.140029 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.060004 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.060004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 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= 0.994363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179961 4.896999 2 0.523606 14.248047 3 0.994366 27.058065 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.290252010300350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0303 % Double Excitation Contribution : 99.9697 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.009000 | | 3 6 | 1 1 | 24 | | -0.009000 | | 6 3 | 1 1 | 14 | | -0.006696 | | 7 2 | 1 1 | 7 | | 0.006696 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700677 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003481 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0604 % Double Excitation Contribution : 99.9396 % ||T1||/||T2|| : 0.0246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.013137 | | 3 6 | 1 1 | 24 | | -0.013137 | | 6 3 | 1 1 | 14 | | -0.009419 | | 7 2 | 1 1 | 7 | | -0.009419 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693471 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.004917 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5521 % Double Excitation Contribution : 8.4479 % ||T1||/||T2|| : 3.2920 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 | | -0.667570 | | 3 6 | 1 1 | 24 | | 0.667570 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.140002 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.140002 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.060001 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.060001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058131 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= 0.523606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192829 5.247154 2 0.560187 15.243476 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= 0.560187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191920 5.222415 2 0.557777 15.177875 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= 0.557777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191981 5.224057 2 0.557937 15.182250 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= 0.557937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191977 5.223948 2 0.557927 15.181957 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.726690961690736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.009448 | | 3 6 | 1 1 | 24 | | -0.009448 | | 6 3 | 1 1 | 14 | | -0.006909 | | 7 2 | 1 1 | 7 | | 0.006909 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700587 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.003608 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0792 % Double Excitation Contribution : 99.9208 % ||T1||/||T2|| : 0.0282 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 | | -0.015488 | | 3 6 | 1 1 | 24 | | -0.015488 | | 6 3 | 1 1 | 14 | | -0.010642 | | 7 2 | 1 1 | 7 | | -0.010642 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691376 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.005629 Printed all double excitations greater than 0.199921 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200499 5.455861 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200314 5.450819 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200318 5.450929 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.084299671307093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0341 % Double Excitation Contribution : 99.9659 % ||T1||/||T2|| : 0.0185 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 | | 0.009729 | | 3 6 | 1 1 | 24 | | -0.009729 | | 6 3 | 1 1 | 14 | | -0.007060 | | 7 2 | 1 1 | 7 | | 0.007060 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700538 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.003692 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- 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= 0.971061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1826856945 4.9711306225 2 0.4330878971 11.7849211638 3 0.9641364490 26.2354873450 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.101931929843062 @@ 8 2 -198.851529727267774 @@ 8 3 -198.320481175320168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1220 % Double Excitation Contribution (+/-): 0.0665 % / 99.8115 % ||T1||/||T2|| : 0.0350 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 | | -0.018055 | | 3 6 | 1 1 | 24 | | -0.018055 | | 6 3 | 1 1 | 14 | | 0.013358 | | 7 2 | 1 1 | 7 | | 0.013358 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700125 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006986 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1758 % Double Excitation Contribution (+/-): 0.0873 % / 99.7369 % ||T1||/||T2|| : 0.0420 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 | | 0.021591 | | 3 6 | 1 1 | 24 | | -0.021591 | | 6 3 | 1 1 | 14 | | 0.016270 | | 7 2 | 1 1 | 7 | | -0.016270 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.693231 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.008387 Printed all double excitations greater than 0.199824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3389 % Double Excitation Contribution (+/-): 0.8323 % / 39.8288 % ||T1||/||T2|| : 1.2080 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 | | 0.529287 | | 3 6 | 1 1 | 24 | | 0.529288 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.217585 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.369511 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.217585 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.369510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.154064 Printed all double excitations greater than 0.127532 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= 0.964136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182892 4.976742 2 0.433753 11.803027 3 0.964317 26.240402 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= 0.964317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182887 4.976597 2 0.433736 11.802556 3 0.964315 26.240347 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.320302569705973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1221 % Double Excitation Contribution (+/-): 0.0665 % / 99.8113 % ||T1||/||T2|| : 0.0350 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 | | -0.018069 | | 3 6 | 1 1 | 24 | | -0.018069 | | 6 3 | 1 1 | 14 | | 0.013361 | | 7 2 | 1 1 | 7 | | 0.013361 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700123 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006989 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1767 % Double Excitation Contribution (+/-): 0.0873 % / 99.7360 % ||T1||/||T2|| : 0.0421 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 | | 0.021655 | | 3 6 | 1 1 | 24 | | -0.021655 | | 6 3 | 1 1 | 14 | | 0.016308 | | 7 2 | 1 1 | 7 | | -0.016308 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.693191 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.008407 Printed all double excitations greater than 0.199823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2263 % Double Excitation Contribution (+/-): 0.8159 % / 37.9578 % ||T1||/||T2|| : 1.2566 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 | | 0.537662 | | 3 6 | 1 1 | 24 | | 0.537661 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.212242 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.360216 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.212242 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.360216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.156495 Printed all double excitations greater than 0.124537 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= 0.433736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196955 5.359409 2 0.475277 12.932941 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= 0.475277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195962 5.332392 2 0.472570 12.859283 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= 0.472570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196027 5.334160 2 0.472748 12.864139 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= 0.472748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196023 5.334044 2 0.472737 12.863818 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.811880988195981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1318 % Double Excitation Contribution (+/-): 0.0652 % / 99.8030 % ||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 | | -0.019022 | | 3 6 | 1 1 | 24 | | -0.019022 | | 6 3 | 1 1 | 14 | | 0.013823 | | 7 2 | 1 1 | 7 | | 0.013823 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700008 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007261 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2366 % Double Excitation Contribution (+/-): 0.0876 % / 99.6758 % ||T1||/||T2|| : 0.0487 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 | | 0.026019 | | 3 6 | 1 1 | 24 | | -0.026019 | | 6 3 | 1 1 | 14 | | 0.018682 | | 7 2 | 1 1 | 7 | | -0.018682 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690730 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.009728 Printed all double excitations greater than 0.199763 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202337 5.505879 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202201 5.502164 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202204 5.502244 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.082413872403464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1362 % Double Excitation Contribution (+/-): 0.0647 % / 99.7991 % ||T1||/||T2|| : 0.0369 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 | | -0.019423 | | 3 6 | 1 1 | 24 | | -0.019423 | | 6 3 | 1 1 | 14 | | 0.014043 | | 7 2 | 1 1 | 7 | | 0.014043 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699964 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007381 Printed all double excitations greater than 0.199864 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7025089345 Total MP2 energy: -199.2553205455 Total CC2 energy: -199.2680626180 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9096562 | 24.75300 | 199646.448 | 84.01 | | ^1Ag | 2 | 1.0429471 | 28.38003 | 228900.433 | 94.05 | | ^1Ag | 3 | 1.0540934 | 28.68334 | 231346.766 | 88.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8407322 | 22.87749 | 184519.390 | 98.41 | | ^3Ag | 2 | 0.9730641 | 26.47842 | 213562.876 | 98.24 | | ^3Ag | 3 | 1.0118070 | 27.53267 | 222065.975 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0985839 | 2.68260 | 21636.666 | 93.49 | | ^1B3u | 2 | 0.9182514 | 24.98689 | 201532.894 | 87.80 | | ^1B3u | 3 | 0.9456606 | 25.73273 | 207548.501 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0604167 | 1.64402 | 13259.933 | 98.35 | | ^3B3u | 2 | 0.8982456 | 24.44251 | 197142.126 | 97.45 | | ^3B3u | 3 | 0.9201136 | 25.03756 | 201941.585 | 95.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0985839 | 2.68260 | 21636.666 | 93.49 | | ^1B2u | 2 | 0.9182514 | 24.98689 | 201532.894 | 87.80 | | ^1B2u | 3 | 0.9456606 | 25.73273 | 207548.501 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0604167 | 1.64402 | 13259.933 | 98.35 | | ^3B2u | 2 | 0.8982456 | 24.44251 | 197142.126 | 97.45 | | ^3B2u | 3 | 0.9201136 | 25.03756 | 201941.585 | 95.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0328315 | 28.10478 | 226680.320 | 91.48 | | ^1B1g | 2 | 1.0342171 | 28.14248 | 226984.409 | 90.89 | | ^1B1g | 3 | 1.1197866 | 30.47094 | 245764.760 | 93.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0118069 | 27.53267 | 222065.939 | 97.17 | | ^3B1g | 2 | 1.0327584 | 28.10279 | 226664.264 | 96.16 | | ^3B1g | 3 | 1.1015566 | 29.97488 | 241763.720 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4840414 | 13.17144 | 106234.808 | 96.73 | | ^1B1u | 2 | 0.9713364 | 26.43141 | 213183.692 | 92.72 | | ^1B1u | 3 | 1.0068297 | 27.39723 | 220973.580 | 88.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1235495 | 3.36195 | 27115.981 | 99.54 | | ^3B1u | 2 | 0.9145769 | 24.88690 | 200726.419 | 97.99 | | ^3B1u | 3 | 0.9502321 | 25.85713 | 208551.844 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1666451 | 4.53464 | 36574.376 | 92.02 | | ^1B2g | 2 | 0.8580689 | 23.34924 | 188324.349 | 92.03 | | ^1B2g | 3 | 1.0000445 | 27.21259 | 219484.394 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1382973 | 3.76326 | 30352.744 | 98.14 | | ^3B2g | 2 | 0.8383884 | 22.81371 | 184004.974 | 97.09 | | ^3B2g | 3 | 0.9848195 | 26.79830 | 216142.894 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1666451 | 4.53464 | 36574.376 | 92.02 | | ^1B3g | 2 | 0.8580689 | 23.34924 | 188324.349 | 92.03 | | ^1B3g | 3 | 1.0000445 | 27.21259 | 219484.394 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1382973 | 3.76326 | 30352.744 | 98.14 | | ^3B3g | 2 | 0.8383884 | 22.81371 | 184004.974 | 97.09 | | ^3B3g | 3 | 0.9848195 | 26.79830 | 216142.894 | 96.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9701951 | 26.40035 | 212933.203 | 92.95 | | ^1Au | 2 | 0.9713371 | 26.43143 | 213183.842 | 92.72 | | ^1Au | 3 | 1.1821573 | 32.16814 | 259453.528 | 91.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9502279 | 25.85702 | 208550.925 | 97.34 | | ^3Au | 2 | 0.9706588 | 26.41297 | 213034.982 | 96.90 | | ^3Au | 3 | 1.1643279 | 31.68297 | 255540.440 | 96.17 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3584064588 2 ^1Ag -198.2251154980 3 ^1Ag -198.2139691810 1 ^3Ag -198.4273304090 2 ^3Ag -198.2949985487 3 ^3Ag -198.2562555766 1 ^1B3u -199.1694787132 2 ^1B3u -198.3498111812 3 ^1B3u -198.3224020593 1 ^3B3u -199.2076459175 2 ^3B3u -198.3698169915 3 ^3B3u -198.3479490477 1 ^1B2u -199.1694787132 2 ^1B2u -198.3498111812 3 ^1B2u -198.3224020593 1 ^3B2u -199.2076459175 2 ^3B2u -198.3698169915 3 ^3B2u -198.3479490477 1 ^1B1g -198.2352310762 2 ^1B1g -198.2338455461 3 ^1B1g -198.1482759688 1 ^3B1g -198.2562557443 2 ^3B1g -198.2353042304 3 ^3B1g -198.1665060477 1 ^1B1u -198.7840212112 2 ^1B1u -198.2967262382 3 ^1B1u -198.2612328943 1 ^3B1u -199.1445131148 2 ^3B1u -198.3534857522 3 ^3B1u -198.3178304891 1 ^1B2g -199.1014174976 2 ^1B2g -198.4099937397 3 ^1B2g -198.2680181256 1 ^3B2g -199.1297653383 2 ^3B2g -198.4296742623 3 ^3B2g -198.2832431211 1 ^1B3g -199.1014174976 2 ^1B3g -198.4099937397 3 ^1B3g -198.2680181256 1 ^3B3g -199.1297653383 2 ^3B3g -198.4296742623 3 ^3B3g -198.2832431211 1 ^1Au -198.2978675487 2 ^1Au -198.2967255557 3 ^1Au -198.0859053513 1 ^3Au -198.3178346779 2 ^3Au -198.2974038101 3 ^3Au -198.1037346905 Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2680626180 Total CCSD energy: -199.2589250351 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3173351 | 8.63513 | 69647.005 | 0.14 | | ^1Ag | 2 | 0.6918803 | 18.82702 | 151850.175 | 20.07 | | ^1Ag | 3 | 0.8564636 | 23.30556 | 187972.032 | 5.91 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8280801 | 22.53321 | 181742.579 | 97.47 | | ^3Ag | 2 | 0.9744126 | 26.51512 | 213858.843 | 98.51 | | ^3Ag | 3 | 1.0213700 | 27.79289 | 224164.812 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0894295 | 2.43350 | 19627.497 | 88.49 | | ^1B3u | 2 | 0.6958088 | 18.93392 | 152712.374 | 10.62 | | ^1B3u | 3 | 0.9511642 | 25.88249 | 208756.409 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0559786 | 1.52326 | 12285.884 | 97.63 | | ^3B3u | 2 | 0.6284091 | 17.09988 | 137919.851 | 22.51 | | ^3B3u | 3 | 0.9039764 | 24.59845 | 198399.880 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0894295 | 2.43350 | 19627.497 | 88.49 | | ^1B2u | 2 | 0.6958088 | 18.93392 | 152712.374 | 10.62 | | ^1B2u | 3 | 0.9511642 | 25.88249 | 208756.409 | 94.74 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0559786 | 1.52326 | 12285.884 | 97.63 | | ^3B2u | 2 | 0.6284091 | 17.09988 | 137919.851 | 22.51 | | ^3B2u | 3 | 0.9039764 | 24.59845 | 198399.880 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3140303 | 8.54520 | 68921.690 | 0.05 | | ^1B1g | 2 | 0.8053604 | 21.91497 | 176756.172 | 0.39 | | ^1B1g | 3 | 1.0583241 | 28.79846 | 232275.289 | 93.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3089599 | 8.40723 | 67808.849 | 0.18 | | ^3B1g | 2 | 0.7229870 | 19.67348 | 158677.300 | 1.03 | | ^3B1g | 3 | 1.0249111 | 27.88925 | 224941.983 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4825516 | 13.13090 | 105907.843 | 93.57 | | ^1B1u | 2 | 0.7910310 | 21.52505 | 173611.226 | 0.46 | | ^1B1u | 3 | 0.8249405 | 22.44777 | 181053.509 | 8.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1061289 | 2.88791 | 23292.607 | 99.51 | | ^3B1u | 2 | 0.3268218 | 8.89327 | 71729.084 | 0.21 | | ^3B1u | 3 | 0.3281059 | 8.92821 | 72010.913 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1434874 | 3.90449 | 31491.846 | 82.50 | | ^1B2g | 2 | 0.6405681 | 17.43075 | 140588.455 | 17.07 | | ^1B2g | 3 | 0.8897237 | 24.21061 | 195271.789 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1271544 | 3.46005 | 27907.157 | 96.47 | | ^3B2g | 2 | 0.5617783 | 15.28677 | 123296.095 | 33.99 | | ^3B2g | 3 | 0.8615835 | 23.44488 | 189095.718 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1434874 | 3.90449 | 31491.846 | 82.50 | | ^1B3g | 2 | 0.6405681 | 17.43075 | 140588.455 | 17.07 | | ^1B3g | 3 | 0.8897237 | 24.21061 | 195271.789 | 93.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1271544 | 3.46005 | 27907.157 | 96.47 | | ^3B3g | 2 | 0.5617783 | 15.28677 | 123296.095 | 33.99 | | ^3B3g | 3 | 0.8615835 | 23.44488 | 189095.718 | 98.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3250064 | 8.84387 | 71330.649 | 0.05 | | ^1Au | 2 | 0.7910310 | 21.52505 | 173611.226 | 0.46 | | ^1Au | 3 | 0.9974466 | 27.14190 | 218914.226 | 94.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3268218 | 8.89327 | 71729.089 | 0.21 | | ^3Au | 2 | 0.7052647 | 19.19123 | 154787.702 | 1.09 | | ^3Au | 3 | 0.9710614 | 26.42392 | 213123.334 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9415899288 2 ^1Ag -198.5670447243 3 ^1Ag -198.4024614319 1 ^3Ag -198.4308449075 2 ^3Ag -198.2845124411 3 ^3Ag -198.2375549924 1 ^1B3u -199.1694955798 2 ^1B3u -198.5631162551 3 ^1B3u -198.3077608398 1 ^3B3u -199.2029464277 2 ^3B3u -198.6305159494 3 ^3B3u -198.3549486583 1 ^1B2u -199.1694955798 2 ^1B2u -198.5631162551 3 ^1B2u -198.3077608398 1 ^3B2u -199.2029464277 2 ^3B2u -198.6305159494 3 ^3B2u -198.3549486583 1 ^1B1g -198.9448947054 2 ^1B1g -198.4535646508 3 ^1B1g -198.2006009399 1 ^3B1g -198.9499651813 2 ^3B1g -198.5359380544 3 ^3B1g -198.2340139402 1 ^1B1u -198.7763733903 2 ^1B1u -198.4678940783 3 ^1B1u -198.4339845402 1 ^3B1u -199.1527961086 2 ^3B1u -198.9321032794 3 ^3B1u -198.9308191727 1 ^1B2g -199.1154376234 2 ^1B2g -198.6183568961 3 ^1B2g -198.3692012930 1 ^3B2g -199.1317706718 2 ^3B2g -198.6971466871 3 ^3B2g -198.3973415421 1 ^1B3g -199.1154376234 2 ^1B3g -198.6183568961 3 ^1B3g -198.3692012930 1 ^3B3g -199.1317706718 2 ^3B3g -198.6971466871 3 ^3B3g -198.3973415421 1 ^1Au -198.9339186808 2 ^1Au -198.4678940783 3 ^1Au -198.2614784203 1 ^3Au -198.9321032544 2 ^3Au -198.5536603657 3 ^3Au -198.2878636663 Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2589250351 Total CC3 energy: -199.2846176243 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1864343 | 5.07314 | 40917.602 | 0.06 | | ^1Ag | 2 | 0.1917223 | 5.21703 | 42078.181 | 0.09 | | ^1Ag | 3 | 0.6785628 | 18.46463 | 148927.322 | 2.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8248166 | 22.44440 | 181026.314 | 96.44 | | ^3Ag | 2 | 0.9705546 | 26.41013 | 213012.116 | 97.24 | | ^3Ag | 3 | 0.9992641 | 27.19136 | 219313.118 | 12.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0837392 | 2.27866 | 18378.633 | 83.30 | | ^1B3u | 2 | 0.5684901 | 15.46940 | 124769.145 | 13.82 | | ^1B3u | 3 | 0.9461919 | 25.74719 | 207665.113 | 88.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0556796 | 1.51512 | 12220.268 | 96.57 | | ^3B3u | 2 | 0.4969506 | 13.52271 | 109068.058 | 27.19 | | ^3B3u | 3 | 0.8963358 | 24.39054 | 196722.967 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0837392 | 2.27866 | 18378.633 | 83.30 | | ^1B2u | 2 | 0.5684901 | 15.46940 | 124769.145 | 13.82 | | ^1B2u | 3 | 0.9461919 | 25.74719 | 207665.113 | 88.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0556796 | 1.51512 | 12220.268 | 96.57 | | ^3B2u | 2 | 0.4969506 | 13.52271 | 109068.058 | 27.19 | | ^3B2u | 3 | 0.8963358 | 24.39054 | 196722.967 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1864346 | 5.07314 | 40917.675 | 0.03 | | ^1B1g | 2 | 0.5752415 | 15.65312 | 126250.921 | 0.08 | | ^1B1g | 3 | 1.0084646 | 27.44172 | 221332.403 | 0.23 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1787278 | 4.86343 | 39226.225 | 0.12 | | ^3B1g | 2 | 0.4958351 | 13.49236 | 108823.219 | 0.25 | | ^3B1g | 3 | 0.9973183 | 27.13841 | 218886.053 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4597513 | 12.51047 | 100903.747 | 89.45 | | ^1B1u | 2 | 0.5579286 | 15.18201 | 122451.168 | 0.08 | | ^1B1u | 3 | 0.6272612 | 17.06865 | 137667.920 | 7.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1182370 | 3.21739 | 25950.023 | 99.45 | | ^3B1u | 2 | 0.2022028 | 5.50222 | 44378.393 | 0.14 | | ^3B1u | 3 | 0.2037276 | 5.54371 | 44713.043 | 0.66 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1266589 | 3.44656 | 27798.420 | 72.45 | | ^1B2g | 2 | 0.5229866 | 14.23119 | 114782.284 | 24.53 | | ^1B2g | 3 | 0.8857715 | 24.10307 | 194404.369 | 89.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1184660 | 3.22362 | 26000.286 | 93.71 | | ^3B2g | 2 | 0.4367918 | 11.88571 | 95864.727 | 45.89 | | ^3B2g | 3 | 0.8576917 | 23.33898 | 188241.566 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1266589 | 3.44656 | 27798.420 | 72.45 | | ^1B3g | 2 | 0.5229866 | 14.23119 | 114782.284 | 24.53 | | ^1B3g | 3 | 0.8857715 | 24.10307 | 194404.369 | 89.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1184660 | 3.22362 | 26000.286 | 93.71 | | ^3B3g | 2 | 0.4367918 | 11.88571 | 95864.727 | 45.89 | | ^3B3g | 3 | 0.8576917 | 23.33898 | 188241.566 | 96.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2003180 | 5.45093 | 43964.708 | 0.03 | | ^1Au | 2 | 0.5579267 | 15.18196 | 122450.747 | 0.08 | | ^1Au | 3 | 0.9943656 | 27.05806 | 218238.025 | 91.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2022038 | 5.50224 | 44378.594 | 0.14 | | ^3Au | 2 | 0.4727366 | 12.86382 | 103753.698 | 0.24 | | ^3Au | 3 | 0.9643151 | 26.24035 | 211642.689 | 61.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0981833107 2 ^1Ag -199.0928953219 3 ^1Ag -198.6060548106 1 ^3Ag -198.4598010395 2 ^3Ag -198.3140630010 3 ^3Ag -198.2853535223 1 ^1B3u -199.2008784099 2 ^1B3u -198.7161275646 3 ^1B3u -198.3384257391 1 ^3B3u -199.2289379873 2 ^3B3u -198.7876669821 3 ^3B3u -198.3882818258 1 ^1B2u -199.2008784099 2 ^1B2u -198.7161275646 3 ^1B2u -198.3384257391 1 ^3B2u -199.2289379873 2 ^3B2u -198.7876669821 3 ^3B2u -198.3882818258 1 ^1B1g -199.0981829765 2 ^1B1g -198.7093760981 3 ^1B1g -198.2761529859 1 ^3B1g -199.1058897924 2 ^3B1g -198.7887825497 3 ^3B1g -198.2872993739 1 ^1B1u -198.8248663208 2 ^1B1u -198.7266890466 3 ^1B1u -198.6573564218 1 ^3B1u -199.1663806183 2 ^3B1u -199.0824147866 3 ^3B1u -199.0808900073 1 ^1B2g -199.1579587011 2 ^1B2g -198.7616310514 3 ^1B2g -198.3988461376 1 ^3B2g -199.1661516041 2 ^3B2g -198.8478257858 3 ^3B2g -198.4269259352 1 ^1B3g -199.1579587011 2 ^1B3g -198.7616310514 3 ^1B3g -198.3988461376 1 ^3B3g -199.1661516041 2 ^3B3g -198.8478257858 3 ^3B3g -198.4269259352 1 ^1Au -199.0842996713 2 ^1Au -198.7266909617 3 ^1Au -198.2902520103 1 ^3Au -199.0824138724 2 ^3Au -198.8118809882 3 ^3Au -198.3203025697 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10295.178 2511.952 Date and time (Linux) : Wed Oct 9 12:46:38 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 51 minutes 36 seconds Total wall time used in DALTON: 41 minutes 52 seconds Date and time (Linux) : Wed Oct 9 12:46:38 2019 Host name : nazare073.cluster