************************************************************************ *************** 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 12:08:38 2019 Host name : nazare077.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 3.300 ******************************************************************* *********** 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 1.65000000 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 1.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 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 28.967916 0.000000 1.000000 0.000000 IC 28.967916 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 17446.16 MHz ( 0.581941 cm-1) @ Nuclear repulsion energy : 24.545454545455 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.08 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 -26.383973 -1.666115 -0.796557 Huckel EHT eigenvalues for symmetry : 2 -0.768033 Huckel EHT eigenvalues for symmetry : 3 -0.768033 Huckel EHT eigenvalues for symmetry : 5 -26.382709 -1.513979 -0.627066 Huckel EHT eigenvalues for symmetry : 6 -0.691967 Huckel EHT eigenvalues for symmetry : 7 -0.691967 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 12:08:38 2019 Host name : nazare077.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 -198.615629501 1.30D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002390 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.671355745 2.51D-01 -5.57D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002584 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.673836897 4.87D-02 -2.48D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002791 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.674044594 1.36D-02 -2.08D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002576 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.674056197 2.84D-03 -1.16D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002640 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.674056536 5.91D-04 -3.38D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002608 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.674056552 6.85D-05 -1.67D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002614 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.674056553 5.77D-06 -2.94D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002614 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.674056553 6.38D-07 -2.96D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.674056552767 6.38D-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 -26.44884041 -1.66340182 -0.64448815 0.67300777 1.00064261 1.91216993 2.17371757 3.19164333 3.79012261 7.16981136 7.28311269 8.62036273 8.73472974 9.02719553 13.05951385 22.10971569 2 B3u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570 7.33090387 8.60345623 8.82859463 3 B2u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570 7.33090387 8.60345623 8.82859463 4 B1g 2.17371757 7.28311269 8.73472974 5 B1u -26.44871296 -1.55930779 -0.08611682 0.75986185 1.17418860 2.24413060 3.05616649 3.37620096 4.32578696 7.30350685 7.35963759 8.78456580 9.01359089 9.96293526 13.96784304 22.13481153 6 B2g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525 7.33208565 8.95667067 8.98819392 7 B3g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525 7.33208565 8.95667067 8.98819392 8 Au 2.24413060 7.30350685 8.78456580 E(LUMO) : -0.08611682 au (symmetry 5) - E(HOMO) : -0.64448815 au (symmetry 1) ------------------------------------------ gap : 0.55837133 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.140 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.674056552767 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -223.219511098221 @ Final gradient norm: 0.000000637949 Date and time (Linux) : Wed Oct 9 12:08:38 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0038 0.0073 0.0395 -0.0188 0.1184 0.0000 2 F :s -0.0121 0.6781 0.1218 -0.2124 0.0061 0.5865 0.0000 3 F :s 0.0038 0.0048 -0.0017 -0.5073 0.0945 -0.1597 -0.0000 4 F :s 0.0013 -0.0109 0.0102 2.0826 -0.1669 0.0588 -0.0000 5 F :pz -0.0012 -0.0265 0.6082 -0.0146 -0.1845 -0.5003 0.0000 6 F :pz 0.0004 -0.0146 0.0303 -0.1068 -1.0988 0.5047 -0.0000 7 F :pz 0.0003 0.0011 0.0337 0.2038 0.9473 0.1617 -0.0000 8 F :dxx 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 -0.0040 9 F :dyy 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 0.0040 10 F :dzz 0.0008 0.0008 -0.0017 -0.0497 0.0050 -0.0194 -0.0000 11 F :dxx 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 0.3539 12 F :dyy 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 -0.3539 13 F :dzz 0.0015 0.0054 -0.0157 -0.3802 0.1411 -0.4755 -0.0000 14 F :fxxz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 -0.0020 15 F :fyyz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 0.0020 16 F :fzzz 0.0000 0.0006 -0.0001 0.0092 0.0725 -0.0344 0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6542 -0.0751 -0.0890 -0.0000 -0.0021 -0.0000 2 F :s 2.9658 -0.3512 -0.2333 -0.0000 -0.0599 -0.0000 3 F :s -0.9678 0.0838 0.0781 0.0000 0.0063 0.0000 4 F :s 0.7051 -0.0863 0.1918 -0.0000 -0.0802 -0.0000 5 F :pz -0.1638 -2.4377 -0.3098 0.0000 0.2169 -0.0000 6 F :pz 0.3707 4.1413 0.0864 -0.0000 1.0938 0.0000 7 F :pz -0.0362 0.1050 0.0576 0.0000 -0.2124 -0.0000 8 F :dxx -0.1416 0.0077 0.0304 -0.0030 -0.1980 -0.4091 9 F :dyy -0.1416 0.0077 0.0304 0.0030 -0.1980 0.4091 10 F :dzz -0.1289 0.0290 -0.0039 0.0000 0.4078 0.0000 11 F :dxx -0.8280 0.0199 -0.0176 -0.0017 0.1219 0.2014 12 F :dyy -0.8280 0.0199 -0.0176 0.0017 0.1219 -0.2014 13 F :dzz -0.6746 0.1607 -0.0305 0.0000 -0.1368 0.0000 14 F :fxxz -0.0336 -0.3133 0.3067 -0.3534 -0.1743 0.0033 15 F :fyyz -0.0336 -0.3133 0.3067 0.3534 -0.1743 -0.0033 16 F :fzzz -0.0191 -0.2854 -0.1365 0.0000 -0.2479 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176 2 F :px -0.0079 -0.8273 -0.1809 4.0818 -0.0554 0.0000 0.4654 3 F :px -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905 4 F :dxz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014 5 F :dxz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704 6 F :fxxx 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691 7 F :fxyy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691 8 F :fxzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135 Orbital 8 1 F :px 0.0379 2 F :px 3.2164 3 F :px -0.4198 4 F :dxz -0.1218 5 F :dxz 0.0559 6 F :fxxx -0.5349 7 F :fxyy -0.5349 8 F :fxzz -0.5529 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176 2 F :py -0.0079 -0.8273 -0.1809 4.0818 -0.0554 -0.0000 0.4654 3 F :py -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905 4 F :dyz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014 5 F :dyz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704 6 F :fxxy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691 7 F :fyyy 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691 8 F :fyzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135 Orbital 8 1 F :py 0.0379 2 F :py 3.2164 3 F :py -0.4198 4 F :dyz -0.1218 5 F :dyz 0.0559 6 F :fxxy -0.5349 7 F :fyyy -0.5349 8 F :fyzz -0.5529 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0080 0.0060 0.8182 2 F :dxy 0.7077 0.0033 -0.4029 3 F :fxyz -0.0039 0.7069 -0.0066 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 -0.0011 0.0009 0.0300 -0.0550 0.0000 -0.0965 2 F :s -0.0124 0.7173 -0.1220 -0.1368 -0.3797 0.0000 -0.4168 3 F :s 0.0041 0.0042 -0.0086 -0.3499 -0.5431 -0.0000 -0.2213 4 F :s 0.0008 -0.0012 -0.0412 1.3650 3.2483 0.0000 1.8485 5 F :pz -0.0009 0.0477 0.7179 -0.1915 0.0550 -0.0000 -0.5365 6 F :pz 0.0001 -0.0002 -0.0430 -0.6381 0.7354 0.0000 1.1423 7 F :pz 0.0006 -0.0068 0.1598 0.8028 -1.5972 0.0000 -0.9375 8 F :dxx 0.0010 0.0010 -0.0016 -0.0368 -0.0398 0.0020 -0.0157 9 F :dyy 0.0010 0.0010 -0.0016 -0.0368 -0.0398 -0.0020 -0.0157 10 F :dzz 0.0008 -0.0000 -0.0004 -0.0334 -0.0539 -0.0000 0.0020 11 F :dxx 0.0018 0.0018 -0.0065 -0.2406 -0.4075 -0.3563 -0.4184 12 F :dyy 0.0018 0.0018 -0.0065 -0.2406 -0.4075 0.3563 -0.4184 13 F :dzz 0.0016 -0.0008 0.0000 -0.2616 -0.4197 -0.0000 0.3272 14 F :fxxz 0.0001 -0.0002 0.0036 0.0438 -0.0432 -0.0005 -0.0899 15 F :fyyz 0.0001 -0.0002 0.0036 0.0438 -0.0432 0.0005 -0.0899 16 F :fzzz 0.0001 0.0001 0.0045 0.0442 -0.0496 0.0000 -0.0747 Orbital 8 9 10 11 12 1 F :s -0.6057 0.1036 0.0000 0.1445 0.0000 2 F :s -2.7995 0.6073 0.0000 0.4295 0.0000 3 F :s 1.0418 -0.2608 -0.0000 -0.1789 -0.0000 4 F :s -1.5573 0.8514 -0.0000 -0.0320 -0.0000 5 F :pz -0.6082 -2.4204 0.0000 0.1932 0.0000 6 F :pz 0.9294 3.8632 -0.0000 0.4800 -0.0000 7 F :pz 0.4289 -0.0237 0.0000 -0.1934 -0.0000 8 F :dxx 0.1400 -0.0187 0.0078 -0.0768 0.4102 9 F :dyy 0.1400 -0.0187 -0.0078 -0.0768 -0.4102 10 F :dzz 0.1346 -0.0421 -0.0000 0.0497 -0.0000 11 F :dxx 0.8938 -0.2395 -0.0022 -0.0340 -0.2074 12 F :dyy 0.8938 -0.2395 0.0022 -0.0340 0.2074 13 F :dzz 0.7711 -0.3365 0.0000 -0.0455 -0.0000 14 F :fxxz -0.0748 -0.2351 -0.3536 0.1508 0.0075 15 F :fyyz -0.0748 -0.2351 0.3536 0.1508 -0.0075 16 F :fzzz -0.0694 -0.2807 0.0000 -0.2798 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564 2 F :px -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069 3 F :px -0.0038 1.1574 -0.2128 0.0660 0.0563 -0.0000 -0.1302 4 F :dxz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228 5 F :dxz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658 6 F :fxxx 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584 7 F :fxyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584 8 F :fxzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174 Orbital 8 1 F :px -0.0609 2 F :px 3.4594 3 F :px -0.5041 4 F :dxz 0.0846 5 F :dxz -0.0367 6 F :fxxx -0.5672 7 F :fxyy -0.5672 8 F :fxzz -0.5333 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564 2 F :py -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069 3 F :py -0.0038 1.1574 -0.2128 0.0660 0.0563 0.0000 -0.1302 4 F :dyz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228 5 F :dyz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658 6 F :fxxy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584 7 F :fyyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584 8 F :fyzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174 Orbital 8 1 F :py -0.0609 2 F :py 3.4594 3 F :py -0.5041 4 F :dyz 0.0846 5 F :dyz -0.0367 6 F :fxxy -0.5672 7 F :fyyy -0.5672 8 F :fyzz -0.5333 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0040 -0.0157 -0.8203 2 F :dxy 0.7125 0.0044 0.4147 3 F :fxyz 0.0011 0.7072 -0.0150 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 12:08:38 2019 Host name : nazare077.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 -26.4488 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4487 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 : -199.2399485222619262 Iter. 1: Coupled cluster CC2 energy : -199.2399373051823090 Iter. 2: Coupled cluster CC2 energy : -199.2518519801041634 Iter. 3: Coupled cluster CC2 energy : -199.2554466646958247 Iter. 4: Coupled cluster CC2 energy : -199.2554204243059246 Iter. 5: Coupled cluster CC2 energy : -199.2554122186426184 Iter. 6: Coupled cluster CC2 energy : -199.2554218699216619 Iter. 7: Coupled cluster CC2 energy : -199.2554234824303876 Iter. 8: Coupled cluster CC2 energy : -199.2554232030921639 Iter. 9: Coupled cluster CC2 energy : -199.2554231933394249 CC2 energy converged to within 0.10D-07 is -199.255423193339 Final 2-norm of the CC vector function: 1.56919837D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total MP2 energy: -199.2399485223 Total CC2 energy: -199.2554231933 +--------------------------------------------+ ! 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 0.8775898256 23.8804339224 2 1.0090981395 27.4589571799 3 1.0095089450 27.4701357656 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.377833367768204 @@ 1 2 -198.246325053825473 @@ 1 3 -198.245914248346367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8646 % Double Excitation Contribution : 24.1354 % ||T1||/||T2|| : 1.7729 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 | | -0.842581 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.231186 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.387305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.174201 Printed all double excitations greater than 0.098256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1254 % Double Excitation Contribution : 9.8746 % ||T1||/||T2|| : 3.0211 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 | | -0.664619 | | 3 3 | 1 1 | 34 | | 0.664619 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.083153 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.083153 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.174777 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.174777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189869 Printed all double excitations greater than 0.062848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2322 % Double Excitation Contribution : 14.7678 % ||T1||/||T2|| : 2.4024 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 | | 0.769048 | | 1 1 | 2 2 | 15 | | -0.303328 | | 5 5 | 1 1 | 41 | | 0.310474 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.117383 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.311781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.184643 Printed all double excitations greater than 0.076858 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8287519801 22.5514885459 2 0.9558805473 26.0108328308 3 0.9898214607 26.9344120660 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.426671213215315 @@ 1 2 -198.299542646061838 @@ 1 3 -198.265601732654659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2489 % Double Excitation Contribution (+/-): 0.2747 % / 1.4765 % ||T1||/||T2|| : 7.4904 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 | | 0.971727 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.074895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198241 Printed all double excitations greater than 0.026466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6295 % Double Excitation Contribution (+/-): 1.0391 % / 1.3314 % ||T1||/||T2|| : 6.4176 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 | | 0.663693 | | 3 3 | 1 1 | 34 | | 0.663667 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.060242 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.060238 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.068835 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.068831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4277 % Double Excitation Contribution (+/-): 1.4851 % / 2.0872 % ||T1||/||T2|| : 5.1955 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 | | 0.692362 | | 3 3 | 1 1 | 34 | | -0.692356 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.074081 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.074077 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.081259 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.081254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037801 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780887066 2.1249017974 2 0.8946503406 24.3446741517 3 0.9430519024 25.6617476471 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.177334486753409 @@ 2 2 -198.360772852735494 @@ 2 3 -198.312371290903087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3164 % Double Excitation Contribution : 7.6836 % ||T1||/||T2|| : 3.4662 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 | | 0.956820 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9057 % Double Excitation Contribution : 13.0943 % ||T1||/||T2|| : 2.5762 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 | | -0.833717 | | 5 6 | 2 1 | 39 | | 0.409157 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.083504 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.163448 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.252710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.186447 Printed all double excitations greater than 0.072372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1734 % Double Excitation Contribution : 5.8266 % ||T1||/||T2|| : 4.0203 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 | | 0.459921 | | 5 6 | 2 1 | 39 | | 0.851534 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.146043 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.074529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194086 Printed all double excitations greater than 0.048277 ******************************************************************************* -------------------------- 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. 8 2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.04370512 2 1.01578857 3 1.01578857 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01547105 3 -0.01547105 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0436293202 1.1872141946 2 0.8769476421 23.8629592221 3 0.9150873598 24.9007937339 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.211793873147570 @@ 2 2 -198.378475551207742 @@ 2 3 -198.340335833515184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.3315 % / 1.5596 % ||T1||/||T2|| : 7.2028 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 | | 0.984770 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.095426 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9204 % Double Excitation Contribution (+/-): 1.6204 % / 2.4592 % ||T1||/||T2|| : 4.8489 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 | | -0.969993 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.106422 | | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045888 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041116 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.116572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2936 % Double Excitation Contribution (+/-): 1.4574 % / 2.2490 % ||T1||/||T2|| : 5.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.973650 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.040773 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.096028 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.101787 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.048964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038504 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780887066 2.1249017974 2 0.8946503406 24.3446741517 3 0.9430519024 25.6617476471 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.177334486753409 @@ 3 2 -198.360772852735465 @@ 3 3 -198.312371290903059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3164 % Double Excitation Contribution : 7.6836 % ||T1||/||T2|| : 3.4662 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 | | 0.956820 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9057 % Double Excitation Contribution : 13.0943 % ||T1||/||T2|| : 2.5762 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 | | -0.833717 | | 5 7 | 2 1 | 42 | | 0.409157 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.163448 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.083504 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.252710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.186447 Printed all double excitations greater than 0.072372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1734 % Double Excitation Contribution : 5.8266 % ||T1||/||T2|| : 4.0203 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 | | 0.459921 | | 5 7 | 2 1 | 42 | | 0.851534 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.146043 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.074529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194086 Printed all double excitations greater than 0.048277 ******************************************************************************* -------------------------- 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. 8 2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.04370512 2 1.01578857 3 1.01578857 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01547105 3 -0.01547105 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0436293202 1.1872141946 2 0.8769476421 23.8629592221 3 0.9150873598 24.9007937339 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.211793873147570 @@ 3 2 -198.378475551207714 @@ 3 3 -198.340335833515184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1089 % Double Excitation Contribution (+/-): 0.3315 % / 1.5596 % ||T1||/||T2|| : 7.2028 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 | | 0.984770 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.095426 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198100 Printed all double excitations greater than 0.027503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9204 % Double Excitation Contribution (+/-): 1.6204 % / 2.4592 % ||T1||/||T2|| : 4.8489 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 | | -0.969993 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.106422 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041116 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045888 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.116572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2936 % Double Excitation Contribution (+/-): 1.4574 % / 2.2490 % ||T1||/||T2|| : 5.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.973650 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.040773 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.096028 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.101787 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.048964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0078426320 27.4247930814 2 1.0090967732 27.4589199998 3 1.1160592296 30.3695164978 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.247580561380204 @@ 4 2 -198.246326420167890 @@ 4 3 -198.139363963737367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1253 % Double Excitation Contribution : 9.8747 % ||T1||/||T2|| : 3.0211 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 | | 0.667299 | | 3 2 | 1 1 | 7 | | -0.667564 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.078513 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.078480 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.172333 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.172262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.189869 Printed all double excitations greater than 0.062848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5818 % Double Excitation Contribution : 10.4182 % ||T1||/||T2|| : 2.9323 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 | | 0.662736 | | 3 2 | 1 1 | 7 | | 0.662487 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.082883 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.082914 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.174210 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.174273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.189295 Printed all double excitations greater than 0.064554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2620 % Double Excitation Contribution : 6.7380 % ||T1||/||T2|| : 3.7204 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 | | 0.669901 | | 7 6 | 1 1 | 24 | | -0.670080 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.136460 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.136423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.193145 Printed all double excitations greater than 0.051915 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9898201935 26.9343775839 2 1.0077732087 27.4229039780 3 1.0955174557 29.8105463958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.265602999848625 @@ 4 2 -198.247649984655737 @@ 4 3 -198.159905737636763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4278 % Double Excitation Contribution (+/-): 1.4850 % / 2.0872 % ||T1||/||T2|| : 5.1955 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 | | 0.692352 | | 3 2 | 1 1 | 7 | | 0.692364 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.074081 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.074079 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.081258 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.081256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4538 % Double Excitation Contribution (+/-): 1.8970 % / 2.6492 % ||T1||/||T2|| : 4.5822 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 | | 0.686821 | | 3 2 | 1 1 | 7 | | -0.686804 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.081222 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.081225 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.088689 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.088692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3046 % Double Excitation Contribution (+/-): 1.5611 % / 2.1343 % ||T1||/||T2|| : 5.1049 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 | | 0.692789 | | 7 6 | 1 1 | 24 | | 0.692823 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.040072 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.040071 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.068984 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.074964 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.068981 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.074961 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.041273 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.041271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.196270 Printed all double excitations greater than 0.038447 ******************************************************************************* -------------------------- 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 0.4633791305 12.6091875548 2 0.9638407607 26.2274412578 3 0.9741057932 26.5067669993 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.792044062844212 @@ 5 2 -198.291582432595163 @@ 5 3 -198.281317400161214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6285 % Double Excitation Contribution : 3.3715 % ||T1||/||T2|| : 5.3535 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 | | 0.936340 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056313 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.061723 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.059123 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047491 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4284 % Double Excitation Contribution : 8.5716 % ||T1||/||T2|| : 3.2660 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 | | 0.675041 | | 3 7 | 1 1 | 63 | | -0.675041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.153699 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.153699 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.072229 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.072229 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068811 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5484 % Double Excitation Contribution : 14.4516 % ||T1||/||T2|| : 2.4330 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 | | -0.284567 | | 3 7 | 1 1 | 63 | | -0.284567 | | 5 1 | 1 1 | 1 | | 0.805789 | | 5 1 | 2 2 | 16 | | 0.187059 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.078139 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.078139 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.290113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.184985 Printed all double excitations greater than 0.076030 ******************************************************************************* -------------------------- 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 0.0815109845 2.2180267153 2 0.9069835386 24.6802775413 3 0.9285838488 25.2680518818 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.173912208884161 @@ 5 2 -198.348439654726604 @@ 5 3 -198.326839344506624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5389 % Double Excitation Contribution (+/-): 0.1110 % / 0.3500 % ||T1||/||T2|| : 14.6931 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 | | 0.990222 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.022285 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.014324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199538 Printed all double excitations greater than 0.013580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8189 % Double Excitation Contribution (+/-): 0.7730 % / 1.4081 % ||T1||/||T2|| : 6.6969 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 | | -0.554849 | | 3 7 | 1 1 | 63 | | -0.554849 | | 5 1 | 1 1 | 1 | | -0.559591 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.056007 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.056007 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.044275 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.047928 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.047928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8394 % Double Excitation Contribution (+/-): 0.5935 % / 1.5671 % ||T1||/||T2|| : 6.7293 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 | | 0.391240 | | 3 7 | 1 1 | 63 | | 0.391240 | | 5 1 | 1 1 | 1 | | -0.801799 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.038765 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038765 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.065827 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035524 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029398 ******************************************************************************* -------------------------- 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 0.1287264087 3.5028237662 2 0.8512382320 23.1633705839 3 0.9807929069 26.6887326211 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.126696784598778 @@ 6 2 -198.404184961384942 @@ 6 3 -198.274630286401276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8915 % Double Excitation Contribution : 9.1085 % ||T1||/||T2|| : 3.1589 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 | | 0.949658 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252966 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190674 Printed all double excitations greater than 0.060360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3656 % Double Excitation Contribution : 9.6344 % ||T1||/||T2|| : 3.0626 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 | | 0.941021 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.219051 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.077700 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.105028 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190122 Printed all double excitations greater than 0.062079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7295 % Double Excitation Contribution : 9.2705 % ||T1||/||T2|| : 3.1284 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 | | 0.936292 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.069726 | | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.081982 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.216957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060895 ******************************************************************************* -------------------------- 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 0.1031887074 2.8079075639 2 0.8326261315 22.6569095677 3 0.9635898072 26.2206124633 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.152234485912970 @@ 6 2 -198.422797061832540 @@ 6 3 -198.291833386182901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.3135 % / 1.7885 % ||T1||/||T2|| : 6.8244 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 | | 0.984046 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.105547 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4149 % Double Excitation Contribution (+/-): 1.4104 % / 2.1748 % ||T1||/||T2|| : 5.1858 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 | | 0.973723 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.104928 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044862 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.039048 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.040198 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.096636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8195 % Double Excitation Contribution (+/-): 1.6312 % / 2.5493 % ||T1||/||T2|| : 4.7875 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 | | 0.972416 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.049682 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.104967 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.112122 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040893 ******************************************************************************* -------------------------- 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 0.1287264087 3.5028237662 2 0.8512382320 23.1633705839 3 0.9807929069 26.6887326211 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.126696784598749 @@ 7 2 -198.404184961384942 @@ 7 3 -198.274630286401276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8915 % Double Excitation Contribution : 9.1085 % ||T1||/||T2|| : 3.1589 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 | | 0.949658 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252966 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.190674 Printed all double excitations greater than 0.060360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3656 % Double Excitation Contribution : 9.6344 % ||T1||/||T2|| : 3.0626 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 | | 0.941021 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.219051 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.077700 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.105028 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.190122 Printed all double excitations greater than 0.062079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7295 % Double Excitation Contribution : 9.2705 % ||T1||/||T2|| : 3.1284 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 | | 0.936292 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.069726 | | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.081982 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.216957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190504 Printed all double excitations greater than 0.060895 ******************************************************************************* -------------------------- 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 0.1031887074 2.8079075639 2 0.8326261315 22.6569095677 3 0.9635898072 26.2206124633 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.152234485912942 @@ 7 2 -198.422797061832540 @@ 7 3 -198.291833386182873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8980 % Double Excitation Contribution (+/-): 0.3135 % / 1.7885 % ||T1||/||T2|| : 6.8244 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 | | 0.984046 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.105547 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197887 Printed all double excitations greater than 0.028997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4149 % Double Excitation Contribution (+/-): 1.4104 % / 2.1748 % ||T1||/||T2|| : 5.1858 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 | | 0.973723 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.104928 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044862 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.039048 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.040198 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.096636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8195 % Double Excitation Contribution (+/-): 1.6312 % / 2.5493 % ||T1||/||T2|| : 4.7875 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 | | 0.972416 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.049682 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.104967 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.112122 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040893 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9627798407 26.1985721545 2 0.9638404340 26.2274323675 3 1.1608374143 31.5879928848 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.292643352654892 @@ 8 2 -198.291582759308795 @@ 8 3 -198.094585779076141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6649 % Double Excitation Contribution : 8.3351 % ||T1||/||T2|| : 3.3162 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 | | 0.676047 | | 3 6 | 1 1 | 24 | | -0.676302 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.152872 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.152811 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.070706 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.070678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191484 Printed all double excitations greater than 0.057741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4283 % Double Excitation Contribution : 8.5717 % ||T1||/||T2|| : 3.2659 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 | | 0.675168 | | 3 6 | 1 1 | 24 | | 0.674914 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.153673 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.153727 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.072216 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.072246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5401 % Double Excitation Contribution : 8.4599 % ||T1||/||T2|| : 3.2894 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 | | 0.670931 | | 7 2 | 1 1 | 7 | | -0.669986 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.062668 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.062755 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.156108 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.156328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.191353 Printed all double excitations greater than 0.058172 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9445630341 25.7028676302 2 0.9632558652 26.2115254416 3 1.1417241963 31.0678957680 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.310860159283635 @@ 8 2 -198.292167328097463 @@ 8 3 -198.113698997013046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7873 % Double Excitation Contribution (+/-): 1.3299 % / 1.8828 % ||T1||/||T2|| : 5.4888 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 | | 0.693904 | | 3 6 | 1 1 | 24 | | 0.693924 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.073989 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.073986 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.068038 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.068036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2535 % Double Excitation Contribution (+/-): 1.5542 % / 2.1923 % ||T1||/||T2|| : 5.0687 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 | | 0.692928 | | 3 6 | 1 1 | 24 | | -0.692878 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.078339 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.078344 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.072190 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.072195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8878 % Double Excitation Contribution (+/-): 1.7124 % / 2.3998 % ||T1||/||T2|| : 4.8289 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 | | 0.691102 | | 7 2 | 1 1 | 7 | | 0.691129 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.075147 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.082364 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.075141 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.082358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040557 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 : -199.2554231933394249 Iter. 1: Coupled cluster CCSD energy : -199.2199933857663439 Iter. 2: Coupled cluster CCSD energy : -199.2317708276156338 Iter. 3: Coupled cluster CCSD energy : -199.2425162172064859 Iter. 4: Coupled cluster CCSD energy : -199.2436595282950407 Iter. 5: Coupled cluster CCSD energy : -199.2438988602316954 Iter. 6: Coupled cluster CCSD energy : -199.2439336792312474 Iter. 7: Coupled cluster CCSD energy : -199.2439323517051264 Iter. 8: Coupled cluster CCSD energy : -199.2439005522554680 Iter. 9: Coupled cluster CCSD energy : -199.2438970477768692 Iter. 10: Coupled cluster CCSD energy : -199.2438964797560743 Iter. 11: Coupled cluster CCSD energy : -199.2438957258981986 Iter. 12: Coupled cluster CCSD energy : -199.2438959245592116 Iter. 13: Coupled cluster CCSD energy : -199.2438957744561492 Iter. 14: Coupled cluster CCSD energy : -199.2438958036754570 Iter. 15: Coupled cluster CCSD energy : -199.2438958319503968 Iter. 16: Coupled cluster CCSD energy : -199.2438958674324851 Iter. 17: Coupled cluster CCSD energy : -199.2438958654788905 CCSD energy converged to within 0.10D-07 is -199.243895865479 Final 2-norm of the CC vector function: 3.92661662D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2554231933 Total CCSD energy: -199.2438958655 +--------------------------------------------+ ! 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 0.2589814356 7.0472433473 2 0.2613066671 7.1105161148 3 0.6244366219 16.9917848341 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.984914429880376 @@ 1 2 -198.982589198389377 @@ 1 3 -198.619459243550580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0775 % Double Excitation Contribution : 99.9225 % ||T1||/||T2|| : 0.0278 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 | | -0.012491 | | 3 3 | 1 1 | 34 | | 0.012491 | | 6 6 | 1 1 | 55 | | 0.013588 | | 7 7 | 1 1 | 62 | | -0.013588 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.550138 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.550138 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.425989 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.005567 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1016 % Double Excitation Contribution : 99.8984 % ||T1||/||T2|| : 0.0319 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 | | 0.012589 | | 3 3 | 1 1 | 34 | | 0.012589 | | 5 5 | 1 1 | 41 | | 0.014698 | | 6 6 | 1 1 | 55 | | -0.013818 | | 7 7 | 1 1 | 62 | | -0.013818 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.544558 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.544558 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.432766 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.432766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.006375 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6991 % Double Excitation Contribution : 86.3009 % ||T1||/||T2|| : 0.3984 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 | | -0.181601 | | 1 1 | 3 2 | 16 | | -0.096737 | | 5 5 | 1 1 | 41 | | -0.294549 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.868162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.074025 Printed all double excitations greater than 0.185797 -------------------------- 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 0.8151281279 22.1807646689 2 0.9646506736 26.2494801080 3 1.0069376195 27.4001664404 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.428767737567938 @@ 1 2 -198.279245191870643 @@ 1 3 -198.236958245952849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0119 % Double Excitation Contribution (+/-): 0.1570 % / 2.8311 % ||T1||/||T2|| : 5.6979 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 | | 0.965382 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.124310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2947 % Double Excitation Contribution (+/-): 0.3446 % / 1.3607 % ||T1||/||T2|| : 7.5922 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 | | 0.599305 | | 3 3 | 1 1 | 34 | | 0.599305 | | 6 6 | 1 1 | 55 | | 0.315152 | | 7 7 | 1 1 | 62 | | 0.315152 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026541 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.042265 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026541 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.042265 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.048529 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.048529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9487 % Double Excitation Contribution (+/-): 0.2163 % / 1.8350 % ||T1||/||T2|| : 6.9101 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 | | -0.965117 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.093238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197938 Printed all double excitations greater than 0.028645 ******************************************************************************* -------------------------- 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 0.0662638678 1.8031315648 2 0.6294357806 17.1278188614 3 0.9439299950 25.6856417625 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.177631997720681 @@ 2 2 -198.614460084878743 @@ 2 3 -198.299965870431748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6740 % Double Excitation Contribution : 14.3260 % ||T1||/||T2|| : 2.4455 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 | | 0.921526 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.348407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.185121 Printed all double excitations greater than 0.075699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6428 % Double Excitation Contribution : 86.3572 % ||T1||/||T2|| : 0.3975 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 | | -0.114720 | | 5 6 | 1 1 | 38 | | 0.338441 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.890892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.073872 Printed all double excitations greater than 0.185857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3297 % Double Excitation Contribution : 6.6703 % ||T1||/||T2|| : 3.7406 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 | | 0.848455 | | 5 6 | 2 1 | 39 | | 0.459148 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.076187 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.054668 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.140033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051654 ******************************************************************************* -------------------------- 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 0.0380554767 1.0355421976 2 0.5573484030 15.1662215339 3 0.8966621482 24.3994182216 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.205840388787209 @@ 2 2 -198.686547462439080 @@ 2 3 -198.347233717263691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0401 % Double Excitation Contribution (+/-): 0.1436 % / 2.8163 % ||T1||/||T2|| : 5.7258 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 | | 0.978877 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.147337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2471 % Double Excitation Contribution (+/-): 2.1978 % / 69.5551 % ||T1||/||T2|| : 0.6274 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 | | -0.206877 | | 5 6 | 1 1 | 38 | | 0.463884 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.802475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.106296 Printed all double excitations greater than 0.169414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7788 % Double Excitation Contribution (+/-): 0.2782 % / 1.9430 % ||T1||/||T2|| : 6.6348 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 | | -0.811864 | | 5 6 | 2 1 | 39 | | -0.555238 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.030231 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.067110 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.046216 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.058782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029808 ******************************************************************************* -------------------------- 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 0.0662638678 1.8031315648 2 0.6294357806 17.1278188614 3 0.9439299950 25.6856417625 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.177631997720681 @@ 3 2 -198.614460084878743 @@ 3 3 -198.299965870431748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6740 % Double Excitation Contribution : 14.3260 % ||T1||/||T2|| : 2.4455 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 | | 0.921526 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.348407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.185121 Printed all double excitations greater than 0.075699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6428 % Double Excitation Contribution : 86.3572 % ||T1||/||T2|| : 0.3975 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 | | -0.114720 | | 5 7 | 1 1 | 41 | | 0.338441 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.890892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.073872 Printed all double excitations greater than 0.185857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3297 % Double Excitation Contribution : 6.6703 % ||T1||/||T2|| : 3.7406 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 | | 0.848455 | | 5 7 | 2 1 | 42 | | 0.459148 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.076187 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.054668 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.140033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051654 ******************************************************************************* -------------------------- 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 0.0380554767 1.0355421976 2 0.5573484030 15.1662215339 3 0.8966621482 24.3994182216 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.205840388787209 @@ 3 2 -198.686547462439052 @@ 3 3 -198.347233717263691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0401 % Double Excitation Contribution (+/-): 0.1436 % / 2.8163 % ||T1||/||T2|| : 5.7258 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 | | 0.978877 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.147337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2471 % Double Excitation Contribution (+/-): 2.1978 % / 69.5551 % ||T1||/||T2|| : 0.6274 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 | | -0.206877 | | 5 7 | 1 1 | 41 | | 0.463884 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.802475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.106296 Printed all double excitations greater than 0.169414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7788 % Double Excitation Contribution (+/-): 0.2782 % / 1.9430 % ||T1||/||T2|| : 6.6348 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 | | -0.811864 | | 5 7 | 2 1 | 42 | | -0.555238 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.030231 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.067110 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.046216 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.058782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029808 ******************************************************************************* -------------------------- 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 0.2589810373 7.0472325089 2 0.7486752027 20.3724885892 3 1.0456841958 28.4545144154 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.984914828186646 @@ 4 2 -198.495220662777626 @@ 4 3 -198.198211669635469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0393 % Double Excitation Contribution : 99.9607 % ||T1||/||T2|| : 0.0198 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 | | -0.008900 | | 3 2 | 1 1 | 7 | | -0.008900 | | 6 7 | 1 1 | 31 | | 0.009680 | | 7 6 | 1 1 | 24 | | 0.009680 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.783969 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.607048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003967 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2556 % Double Excitation Contribution : 99.7444 % ||T1||/||T2|| : 0.0506 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 | | -0.028866 | | 3 2 | 1 1 | 7 | | -0.028866 | | 6 7 | 1 1 | 31 | | -0.019804 | | 7 6 | 1 1 | 24 | | -0.019804 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.582819 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.759993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.010111 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3403 % Double Excitation Contribution : 6.6597 % ||T1||/||T2|| : 3.7438 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 | | 0.652773 | | 3 2 | 1 1 | 7 | | -0.652771 | | 6 7 | 1 1 | 31 | | 0.199536 | | 7 6 | 1 1 | 24 | | -0.199536 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.071608 | | 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.071609 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.126565 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.126566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193226 Printed all double excitations greater than 0.051613 ******************************************************************************* -------------------------- 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 0.2557417204 6.9590862113 2 0.6649826231 18.0950976502 3 1.0133574171 27.5748580178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.988154145117193 @@ 4 2 -198.578913242375506 @@ 4 3 -198.230538448414478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1515 % Double Excitation Contribution (+/-): 0.0605 % / 99.7880 % ||T1||/||T2|| : 0.0390 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 | | 0.016475 | | 3 2 | 1 1 | 7 | | -0.016475 | | 6 7 | 1 1 | 31 | | -0.019730 | | 7 6 | 1 1 | 24 | | 0.019730 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.800659 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.583046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.007784 Printed all double excitations greater than 0.199848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7298 % Double Excitation Contribution (+/-): 0.0930 % / 99.1771 % ||T1||/||T2|| : 0.0857 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 | | 0.048998 | | 3 2 | 1 1 | 7 | | -0.048998 | | 6 7 | 1 1 | 31 | | 0.032452 | | 7 6 | 1 1 | 24 | | -0.032452 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.557168 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.776005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.017086 Printed all double excitations greater than 0.199269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0592 % Double Excitation Contribution (+/-): 0.2619 % / 1.6790 % ||T1||/||T2|| : 7.1080 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 | | 0.646049 | | 3 2 | 1 1 | 7 | | 0.646049 | | 6 7 | 1 1 | 31 | | 0.267665 | | 7 6 | 1 1 | 24 | | 0.267665 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.043359 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.043359 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.059070 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.059070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027863 ******************************************************************************* -------------------------- 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 0.4628418147 12.5945664484 2 0.7794053488 21.2086984023 3 0.9391877742 25.5565993683 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.781054050771104 @@ 5 2 -198.464490516650386 @@ 5 3 -198.304708091305315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6843 % Double Excitation Contribution : 7.3157 % ||T1||/||T2|| : 3.5594 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 | | 0.913087 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.102610 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.101515 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.112694 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.112694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192545 Printed all double excitations greater than 0.054095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3743 % Double Excitation Contribution : 92.6257 % ||T1||/||T2|| : 0.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.243602 | | 5 1 | 1 2 | 15 | | 0.111778 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.637904 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.637904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.054311 Printed all double excitations greater than 0.192484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0907 % Double Excitation Contribution : 32.9093 % ||T1||/||T2|| : 1.4278 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 | | 0.778278 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.450202 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.177272 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.177272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.163818 Printed all double excitations greater than 0.114733 ******************************************************************************* -------------------------- 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 0.0624420321 1.6991341265 2 0.2675333830 7.2799536739 3 0.8973853314 24.4190970371 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.181453833372274 @@ 5 2 -198.976362482474372 @@ 5 3 -198.346510534080579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5306 % Double Excitation Contribution (+/-): 0.1006 % / 0.3687 % ||T1||/||T2|| : 14.5622 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 | | 0.990102 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003417 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008598 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007104 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012997 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005996 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003125 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004586 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007996 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003334 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003635 | | 5 1 1 1 | 10 6 1 1 | 10 6 | (-) 355 | -0.002834 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011906 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008979 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007252 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003422 | | 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.002822 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005033 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005033 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.006959 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004425 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003513 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003513 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010731 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002970 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002970 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011885 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004207 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003336 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003336 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003154 | | 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.002964 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007996 | | 6 1 2 1 | 7 8 1 2 | 35 21 | (-) 1415 | 0.002758 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003710 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003315 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003301 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002951 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003932 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004016 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005025 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003168 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003758 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003274 | | 7 1 3 1 | 7 8 1 2 | 42 21 | (-) 1422 | 0.002758 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002951 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003932 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003519 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004016 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005025 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003168 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003758 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003274 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004108 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007364 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004055 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004108 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007364 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 | | 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002952 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004913 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006672 | | 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002802 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003343 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003091 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004913 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006672 | | 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002802 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003343 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003091 | | 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002952 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005589 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003561 | | 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.002857 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002816 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003592 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006131 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008243 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003547 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004617 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003091 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003901 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003514 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004129 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007095 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006131 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008243 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003547 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004617 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003091 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003901 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003514 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004129 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007095 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003234 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003234 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.003000 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007203 | | 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003244 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003199 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003199 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004287 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003806 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007849 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.003864 | | 6 1 1 2 | 2 4 2 1 | 9 18 | (-) 5619 | 0.002747 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003497 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (+) 5480 | -0.002767 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003656 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004311 | | 6 4 1 3 | 2 2 2 1 | 9 29 | (-) 6213 | -0.002747 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.002807 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003658 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003386 | | 6 5 1 6 | 2 5 2 1 | 9 42 | (-) 6915 | -0.002806 | | 2 5 5 6 | 7 3 1 1 | 38 40 | (-) 6836 | -0.002873 | | 6 8 1 7 | 2 1 2 1 | 9 52 | (-) 7455 | -0.002806 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003234 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003234 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003199 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.003000 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007203 | | 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003244 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003199 | | 7 4 1 2 | 2 1 2 1 | 9 15 | (-) 8373 | -0.002747 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004287 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003806 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007849 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.003864 | | 7 1 1 3 | 2 4 2 1 | 9 21 | (-) 8697 | -0.002747 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003497 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (+) 8558 | -0.002767 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003656 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004311 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.002807 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003658 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003386 | | 7 8 1 6 | 2 2 2 1 | 9 39 | (-) 9669 | -0.002806 | | 7 5 1 7 | 2 5 2 1 | 9 45 | (-) 9993 | 0.002806 | | 4 5 6 7 | 3 3 1 1 | 41 43 | (-) 9917 | -0.002873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199530 Printed all double excitations greater than 0.002740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2506 % Double Excitation Contribution (+/-): 0.0591 % / 99.6903 % ||T1||/||T2|| : 0.0501 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 | | 0.022238 | | 3 7 | 1 1 | 63 | | 0.022238 | | 5 1 | 1 1 | 1 | | 0.011147 | | 5 1 | 1 2 | 15 | | 0.026160 | | 6 2 | 1 1 | 29 | | -0.015804 | | 7 3 | 1 1 | 36 | | -0.015804 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700492 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.010012 Printed all double excitations greater than 0.199749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1924 % Double Excitation Contribution (+/-): 0.1589 % / 3.6487 % ||T1||/||T2|| : 5.0263 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 | | -0.198522 | | 3 7 | 1 1 | 63 | | -0.198522 | | 5 1 | 1 1 | 1 | | -0.917599 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.148538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.196155 Printed all double excitations greater than 0.039026 ******************************************************************************* -------------------------- 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 0.1036533243 2.8205504322 2 0.5901731577 16.0594285451 3 0.8944223348 24.3384697987 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.140242541178850 @@ 6 2 -198.653722707759528 @@ 6 3 -198.349473530662493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9340 % Double Excitation Contribution : 20.0660 % ||T1||/||T2|| : 1.9959 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 | | 0.890320 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.421883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.178812 Printed all double excitations greater than 0.089590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8352 % Double Excitation Contribution : 80.1648 % ||T1||/||T2|| : 0.4974 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 | | -0.118403 | | 5 2 | 1 1 | 15 | | 0.419428 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.089073 Printed all double excitations greater than 0.179070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0564 % Double Excitation Contribution : 6.9436 % ||T1||/||T2|| : 3.6608 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 | | 0.944814 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.155991 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.061820 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 ******************************************************************************* -------------------------- 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 0.0904268671 2.4606402246 2 0.5093146689 13.8591571398 3 0.8644910481 23.5239980549 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.153468998340259 @@ 6 2 -198.734581196556036 @@ 6 3 -198.379404817418049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7640 % Double Excitation Contribution (+/-): 0.1180 % / 4.1180 % ||T1||/||T2|| : 4.7547 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 | | 0.972889 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.187136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1364 % Double Excitation Contribution (+/-): 1.5790 % / 59.2845 % ||T1||/||T2|| : 0.8019 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 | | -0.209259 | | 5 2 | 1 1 | 15 | | 0.569719 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.737684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.125118 Printed all double excitations greater than 0.156030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8878 % Double Excitation Contribution (+/-): 0.3898 % / 1.7224 % ||T1||/||T2|| : 6.8077 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 | | 0.942553 | | 5 2 | 2 1 | 16 | | 0.281779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073218 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.033462 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043072 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.047446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029067 ******************************************************************************* -------------------------- 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 0.1036533243 2.8205504322 2 0.5901731577 16.0594285451 3 0.8944223348 24.3384697987 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.140242541178850 @@ 7 2 -198.653722707759528 @@ 7 3 -198.349473530662493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9340 % Double Excitation Contribution : 20.0660 % ||T1||/||T2|| : 1.9959 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 | | 0.890320 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.421883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.178812 Printed all double excitations greater than 0.089590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8352 % Double Excitation Contribution : 80.1648 % ||T1||/||T2|| : 0.4974 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 | | -0.118403 | | 5 3 | 1 1 | 18 | | 0.419428 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.089073 Printed all double excitations greater than 0.179070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0564 % Double Excitation Contribution : 6.9436 % ||T1||/||T2|| : 3.6608 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 | | 0.944814 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.155991 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.061820 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 ******************************************************************************* -------------------------- 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 0.0904268671 2.4606402246 2 0.5093146689 13.8591571398 3 0.8644910481 23.5239980549 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.153468998340259 @@ 7 2 -198.734581196556036 @@ 7 3 -198.379404817418049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7640 % Double Excitation Contribution (+/-): 0.1180 % / 4.1180 % ||T1||/||T2|| : 4.7547 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 | | 0.972889 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.187136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1364 % Double Excitation Contribution (+/-): 1.5790 % / 59.2845 % ||T1||/||T2|| : 0.8019 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 | | -0.209259 | | 5 3 | 1 1 | 18 | | 0.569719 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.737684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.125118 Printed all double excitations greater than 0.156030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8878 % Double Excitation Contribution (+/-): 0.3898 % / 1.7224 % ||T1||/||T2|| : 6.8077 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 | | 0.942553 | | 5 3 | 2 1 | 19 | | 0.281779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073218 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.033462 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043072 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.047446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029067 ******************************************************************************* -------------------------- 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 0.2650106678 7.2113071006 2 0.7402373958 20.1428841833 3 1.0001085980 27.2143393132 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.978885197703733 @@ 8 2 -198.503658469691629 @@ 8 3 -198.243787267431514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0426 % Double Excitation Contribution : 99.9574 % ||T1||/||T2|| : 0.0206 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 | | -0.011212 | | 3 6 | 1 1 | 24 | | 0.011212 | | 6 3 | 1 1 | 14 | | 0.007948 | | 7 2 | 1 1 | 7 | | -0.007948 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701445 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.004127 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2822 % Double Excitation Contribution : 99.7178 % ||T1||/||T2|| : 0.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.031495 | | 3 6 | 1 1 | 24 | | -0.031495 | | 6 3 | 1 1 | 14 | | -0.019136 | | 7 2 | 1 1 | 7 | | -0.019136 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.676810 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.676810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.010624 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2598 % Double Excitation Contribution : 5.7402 % ||T1||/||T2|| : 4.0523 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 | | 0.675055 | | 3 6 | 1 1 | 24 | | -0.675051 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.115094 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.115095 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.052483 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.052484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194175 Printed all double excitations greater than 0.047917 ******************************************************************************* -------------------------- 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 0.2665202929 7.2523860889 2 0.6544369831 17.8081361884 3 0.9733526195 26.4862721002 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.977375572614534 @@ 8 2 -198.589458882376448 @@ 8 3 -198.270543246006838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1683 % Double Excitation Contribution (+/-): 0.0592 % / 99.7725 % ||T1||/||T2|| : 0.0411 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 | | -0.022232 | | 3 6 | 1 1 | 24 | | -0.022232 | | 6 3 | 1 1 | 14 | | 0.015765 | | 7 2 | 1 1 | 7 | | 0.015765 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700816 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.008206 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7501 % Double Excitation Contribution (+/-): 0.0946 % / 99.1552 % ||T1||/||T2|| : 0.0869 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 | | -0.049918 | | 3 6 | 1 1 | 24 | | 0.049918 | | 6 3 | 1 1 | 14 | | -0.032621 | | 7 2 | 1 1 | 7 | | 0.032621 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.674949 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.674949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.017322 Printed all double excitations greater than 0.199248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2505 % Double Excitation Contribution (+/-): 0.3240 % / 1.4255 % ||T1||/||T2|| : 7.4939 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 | | 0.678434 | | 3 6 | 1 1 | 24 | | 0.678434 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.056151 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.056151 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.030619 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.030698 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.030619 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.030698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198243 Printed all double excitations greater than 0.026454 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 : -199.2438958654788905 Iter. 1: Coupled cluster CC3 energy : -199.2725990109481700 Iter. 2: Coupled cluster CC3 energy : -199.2691506455136903 Iter. 3: Coupled cluster CC3 energy : -199.2733714761616568 Iter. 4: Coupled cluster CC3 energy : -199.2737866973697294 Iter. 5: Coupled cluster CC3 energy : -199.2737051074380474 Iter. 6: Coupled cluster CC3 energy : -199.2737715119458244 Iter. 7: Coupled cluster CC3 energy : -199.2737425560157760 Iter. 8: Coupled cluster CC3 energy : -199.2737456528367943 Iter. 9: Coupled cluster CC3 energy : -199.2737485328304956 Iter. 10: Coupled cluster CC3 energy : -199.2737473098909220 Iter. 11: Coupled cluster CC3 energy : -199.2737488725347532 Iter. 12: Coupled cluster CC3 energy : -199.2737489677626570 Iter. 13: Coupled cluster CC3 energy : -199.2737492842834399 Iter. 14: Coupled cluster CC3 energy : -199.2737486862854439 Iter. 15: Coupled cluster CC3 energy : -199.2737488562010242 Iter. 16: Coupled cluster CC3 energy : -199.2737489727148272 Iter. 17: Coupled cluster CC3 energy : -199.2737490230560127 Iter. 18: Coupled cluster CC3 energy : -199.2737490207053952 CC3 energy converged to within 0.10D-07 is -199.273749020705 Final 2-norm of the CC vector function: 8.48675945D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2438958655 Total CC3 energy: -199.2737490207 +--------------------------------------------+ ! 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= 0.624437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1245825370 3.3900632807 2 0.1285559398 3.4981850708 3 0.5055205286 13.7559133293 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.149166483686912 @@ 1 2 -199.145193080888788 @@ 1 3 -198.768228492121352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution : 99.9523 % ||T1||/||T2|| : 0.0219 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 | | -0.009095 | | 3 3 | 1 1 | 34 | | 0.009095 | | 6 6 | 1 1 | 55 | | 0.010612 | | 6 6 | 4 1 | 58 | | -0.004443 | | 7 7 | 1 1 | 62 | | -0.010612 | | 7 7 | 4 1 | 65 | | 0.004443 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.564649 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.564649 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.406473 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.406473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.004370 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution : 99.9362 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.009305 | | 3 3 | 1 1 | 34 | | 0.009305 | | 5 5 | 1 1 | 41 | | 0.011646 | | 6 6 | 1 1 | 55 | | -0.010836 | | 7 7 | 1 1 | 62 | | -0.010836 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551725 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551725 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423403 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.005052 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2451 % Double Excitation Contribution : 92.7549 % ||T1||/||T2|| : 0.2795 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 | | -0.131251 | | 1 1 | 3 2 | 16 | | -0.074603 | | 5 5 | 1 1 | 41 | | -0.211498 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.201389 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.201389 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.778922 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.292264 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.292264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.053833 Printed all double excitations greater than 0.192619 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= 0.505521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127837 3.478634 2 0.131726 3.584435 3 0.510039 13.878866 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= 0.510039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127717 3.475347 2 0.131609 3.581272 3 0.509874 13.874376 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= 0.509874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127721 3.475465 2 0.131614 3.581388 3 0.509879 13.874514 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.763869982468037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0486 % Double Excitation Contribution : 99.9514 % ||T1||/||T2|| : 0.0220 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 | | -0.009203 | | 3 3 | 1 1 | 34 | | 0.009203 | | 6 6 | 1 1 | 55 | | 0.010707 | | 6 6 | 4 1 | 58 | | -0.004442 | | 7 7 | 1 1 | 62 | | -0.010707 | | 7 7 | 4 1 | 65 | | 0.004442 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.563751 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.563751 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.407631 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.004407 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0647 % Double Excitation Contribution : 99.9353 % ||T1||/||T2|| : 0.0254 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 | | 0.009415 | | 3 3 | 1 1 | 34 | | 0.009415 | | 5 5 | 1 1 | 41 | | 0.011662 | | 6 6 | 1 1 | 55 | | -0.010930 | | 7 7 | 1 1 | 62 | | -0.010930 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551231 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551231 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423975 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.005086 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4353 % Double Excitation Contribution : 92.5647 % ||T1||/||T2|| : 0.2834 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 | | -0.133724 | | 1 1 | 3 2 | 16 | | -0.075718 | | 5 5 | 1 1 | 41 | | -0.213833 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.194901 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.194901 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.787407 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.283390 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.283390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.054535 Printed all double excitations greater than 0.192421 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= 0.131614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137037 3.728958 2 0.140716 3.829079 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= 0.140716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136829 3.723306 2 0.140513 3.823562 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= 0.140513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136834 3.723431 2 0.140518 3.823684 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.133231223787448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution : 99.9492 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.009489 | | 3 3 | 1 1 | 34 | | 0.009489 | | 6 6 | 1 1 | 55 | | 0.010967 | | 7 7 | 1 1 | 62 | | -0.010967 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004506 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0670 % Double Excitation Contribution : 99.9330 % ||T1||/||T2|| : 0.0259 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 | | 0.009705 | | 3 3 | 1 1 | 34 | | 0.009705 | | 5 5 | 1 1 | 41 | | 0.011741 | | 6 6 | 1 1 | 55 | | -0.011168 | | 7 7 | 1 1 | 62 | | -0.011168 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.549956 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.549956 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.425442 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.005177 Printed all double excitations greater than 0.199933 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136917 3.725689 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.136832454626955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0508 % Double Excitation Contribution : 99.9492 % ||T1||/||T2|| : 0.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.009489 | | 3 3 | 1 1 | 34 | | 0.009489 | | 6 6 | 1 1 | 55 | | 0.010967 | | 7 7 | 1 1 | 62 | | -0.010967 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004506 Printed all double excitations greater than 0.199949 -------------------------- 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= 1.006938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8110007451 22.0684528681 2 0.9593250276 26.1045619074 3 0.9776370917 26.6028585190 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.462748275654548 @@ 1 2 -198.314423993137154 @@ 1 3 -198.296111929048919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4879 % Double Excitation Contribution (+/-): 0.1932 % / 4.3189 % ||T1||/||T2|| : 4.6003 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 | | 0.959061 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195436 Printed all double excitations greater than 0.042484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2911 % Double Excitation Contribution (+/-): 0.4718 % / 3.2371 % ||T1||/||T2|| : 5.0953 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 | | 0.594956 | | 3 3 | 1 1 | 34 | | 0.594956 | | 6 6 | 1 1 | 55 | | 0.310934 | | 7 7 | 1 1 | 62 | | 0.310934 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.085376 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.085376 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059328 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059328 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044431 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5298 % Double Excitation Contribution (+/-): 32.5137 % / 61.9565 % ||T1||/||T2|| : 0.2419 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 | | -0.223355 | | 5 5 | 1 1 | 41 | | 0.064636 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.396778 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.351063 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.396780 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.351064 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386506 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.047031 Printed all double excitations greater than 0.194392 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= 0.977637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811171 22.073074 2 0.959400 26.106599 3 0.978658 26.630643 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= 0.978658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811169 22.073030 2 0.959401 26.106633 3 0.978624 26.629716 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.295124922088092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5014 % Double Excitation Contribution (+/-): 0.1928 % / 4.3059 % ||T1||/||T2|| : 4.6075 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 | | 0.959092 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3211 % Double Excitation Contribution (+/-): 0.4703 % / 3.2086 % ||T1||/||T2|| : 5.1168 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 | | 0.595113 | | 3 3 | 1 1 | 34 | | 0.595113 | | 6 6 | 1 1 | 55 | | 0.311030 | | 7 7 | 1 1 | 62 | | 0.311030 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084915 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084915 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059151 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059151 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044261 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7885 % Double Excitation Contribution (+/-): 32.3384 % / 61.8731 % ||T1||/||T2|| : 0.2479 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 | | -0.229369 | | 5 5 | 1 1 | 41 | | 0.063208 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.395680 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.350689 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.395682 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.350691 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386484 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.048119 Printed all double excitations greater than 0.194125 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= 0.959401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.811273 22.075852 2 0.959448 26.107896 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 -198.314301470150667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5094 % Double Excitation Contribution (+/-): 0.1925 % / 4.2980 % ||T1||/||T2|| : 4.6118 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 | | 0.959118 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3432 % Double Excitation Contribution (+/-): 0.4679 % / 3.1890 % ||T1||/||T2|| : 5.1328 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 | | 0.595228 | | 3 3 | 1 1 | 34 | | 0.595228 | | 6 6 | 1 1 | 55 | | 0.311054 | | 7 7 | 1 1 | 62 | | 0.311054 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084565 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084565 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059089 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059089 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044106 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038246 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.811273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.812087 22.098010 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.812087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.812086 22.097979 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 -198.461663216771257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5749 % Double Excitation Contribution (+/-): 0.1903 % / 4.2348 % ||T1||/||T2|| : 4.6474 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 | | 0.959276 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.160994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042072 ******************************************************************************* -------------------------- 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= 0.943930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0541971365 1.4747791056 2 0.4960356188 13.4978158054 3 0.9328138501 25.3831560719 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.219551884160069 @@ 2 2 -198.777713401892242 @@ 2 3 -198.340935170589148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0366 % Double Excitation Contribution : 22.9634 % ||T1||/||T2|| : 1.8316 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 | | 0.873854 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175541 Printed all double excitations greater than 0.095840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9886 % Double Excitation Contribution : 81.0114 % ||T1||/||T2|| : 0.4841 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 | | -0.092643 | | 5 6 | 1 1 | 38 | | 0.419527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.087152 Printed all double excitations greater than 0.180013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1159 % Double Excitation Contribution : 29.8841 % ||T1||/||T2|| : 1.5318 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 | | 0.793253 | | 5 6 | 2 1 | 39 | | 0.256439 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.326031 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147644 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.273539 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.228287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.167470 Printed all double excitations greater than 0.109333 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= 0.932814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054276 1.476915 2 0.496474 13.509733 3 0.932907 25.385679 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.340842450042686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0662 % Double Excitation Contribution : 22.9338 % ||T1||/||T2|| : 1.8331 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 | | 0.874023 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175575 Printed all double excitations greater than 0.095778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9761 % Double Excitation Contribution : 81.0239 % ||T1||/||T2|| : 0.4839 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 | | -0.092723 | | 5 6 | 1 1 | 38 | | 0.419350 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.087123 Printed all double excitations greater than 0.180027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4261 % Double Excitation Contribution : 29.5739 % ||T1||/||T2|| : 1.5432 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 | | 0.794729 | | 5 6 | 2 1 | 39 | | 0.257996 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.323318 | | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147550 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.271411 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.227987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.167841 Printed all double excitations greater than 0.108764 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= 0.496474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057065 1.552821 2 0.511269 13.912347 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= 0.511269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056978 1.550449 2 0.510832 13.900445 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= 0.510832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056980 1.550517 2 0.510845 13.900807 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.762903741422008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0172 % Double Excitation Contribution : 21.9828 % ||T1||/||T2|| : 1.8839 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 | | 0.879429 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.443012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.176655 Printed all double excitations greater than 0.093772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5425 % Double Excitation Contribution : 81.4575 % ||T1||/||T2|| : 0.4771 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 | | -0.095309 | | 5 6 | 1 1 | 38 | | 0.413151 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.868384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.086122 Printed all double excitations greater than 0.180508 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059408 1.616570 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059396 1.616254 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.214352791904133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7806 % Double Excitation Contribution : 21.2194 % ||T1||/||T2|| : 1.9268 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 | | 0.883744 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.434540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.177517 Printed all double excitations greater than 0.092129 ******************************************************************************* -------------------------- 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= 0.896662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0340297302 0.9259960627 2 0.4168633423 11.3434285704 3 0.8863360134 24.1184297988 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.239719290516774 @@ 2 2 -198.856885678405405 @@ 2 3 -198.387413007341820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0197 % Double Excitation Contribution (+/-): 0.1360 % / 4.8443 % ||T1||/||T2|| : 4.3680 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 | | 0.968776 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3043 % Double Excitation Contribution (+/-): 2.0197 % / 61.6760 % ||T1||/||T2|| : 0.7550 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 | | -0.158428 | | 5 6 | 1 1 | 38 | | 0.568541 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.120506 Printed all double excitations greater than 0.159619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4325 % Double Excitation Contribution (+/-): 0.3355 % / 5.2320 % ||T1||/||T2|| : 4.1184 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 | | -0.805471 | | 5 6 | 2 1 | 39 | | -0.534523 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076372 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135843 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081337 | | 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.057075 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047191 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= 0.886336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034082 0.927419 2 0.417290 11.355027 3 0.886387 24.119811 Converged root to diff. -0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.387362253466392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0269 % Double Excitation Contribution (+/-): 0.1360 % / 4.8371 % ||T1||/||T2|| : 4.3713 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 | | 0.968813 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2925 % Double Excitation Contribution (+/-): 2.0208 % / 61.6866 % ||T1||/||T2|| : 0.7548 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 | | -0.158588 | | 5 6 | 1 1 | 38 | | 0.568374 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.120487 Printed all double excitations greater than 0.159634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4520 % Double Excitation Contribution (+/-): 0.3350 % / 5.2130 % ||T1||/||T2|| : 4.1261 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 | | -0.805583 | | 5 6 | 2 1 | 39 | | -0.534532 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076130 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135511 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081197 | | 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.056969 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047108 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= 0.417290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036237 0.986064 2 0.433838 11.805332 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= 0.433838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036170 0.984231 2 0.433332 11.791562 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= 0.433332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036171 0.984265 2 0.433347 11.791965 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.840402253300994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2874 % Double Excitation Contribution (+/-): 0.1361 % / 4.5765 % ||T1||/||T2|| : 4.4966 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 | | 0.970165 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.196113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7828 % Double Excitation Contribution (+/-): 2.0509 % / 62.1664 % ||T1||/||T2|| : 0.7465 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 | | -0.164481 | | 5 6 | 1 1 | 38 | | 0.561292 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.762896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.119637 Printed all double excitations greater than 0.160271 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037734 1.026805 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037734 1.026784 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.236015395364149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4545 % Double Excitation Contribution (+/-): 0.1362 % / 4.4093 % ||T1||/||T2|| : 4.5825 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 | | 0.971031 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.192046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042640 ******************************************************************************* -------------------------- 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= 0.943930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0541971365 1.4747791056 2 0.4960356188 13.4978158054 3 0.9328138501 25.3831560719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.219551884160097 @@ 3 2 -198.777713401892242 @@ 3 3 -198.340935170589148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0366 % Double Excitation Contribution : 22.9634 % ||T1||/||T2|| : 1.8316 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 | | 0.873854 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175541 Printed all double excitations greater than 0.095840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9886 % Double Excitation Contribution : 81.0114 % ||T1||/||T2|| : 0.4841 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 | | -0.092643 | | 5 7 | 1 1 | 41 | | 0.419527 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.087152 Printed all double excitations greater than 0.180013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1159 % Double Excitation Contribution : 29.8841 % ||T1||/||T2|| : 1.5318 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 | | 0.793253 | | 5 7 | 2 1 | 42 | | 0.256439 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.326031 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147644 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.273539 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.228287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.167470 Printed all double excitations greater than 0.109333 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= 0.932814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054276 1.476915 2 0.496474 13.509733 3 0.932907 25.385679 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.340842450042686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0662 % Double Excitation Contribution : 22.9338 % ||T1||/||T2|| : 1.8331 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 | | 0.874023 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.175575 Printed all double excitations greater than 0.095778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9761 % Double Excitation Contribution : 81.0239 % ||T1||/||T2|| : 0.4839 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 | | -0.092723 | | 5 7 | 1 1 | 41 | | 0.419350 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.087123 Printed all double excitations greater than 0.180027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4261 % Double Excitation Contribution : 29.5739 % ||T1||/||T2|| : 1.5432 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 | | 0.794729 | | 5 7 | 2 1 | 42 | | 0.257996 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.323318 | | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147550 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.271411 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.227987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.167841 Printed all double excitations greater than 0.108764 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= 0.496474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057065 1.552821 2 0.511269 13.912347 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= 0.511269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056978 1.550449 2 0.510832 13.900445 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= 0.510832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056980 1.550517 2 0.510845 13.900807 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.762903741422008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0172 % Double Excitation Contribution : 21.9828 % ||T1||/||T2|| : 1.8839 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 | | 0.879429 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.443012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.176655 Printed all double excitations greater than 0.093772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5425 % Double Excitation Contribution : 81.4575 % ||T1||/||T2|| : 0.4771 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 | | -0.095309 | | 5 7 | 1 1 | 41 | | 0.413151 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.868384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.086122 Printed all double excitations greater than 0.180508 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059408 1.616570 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059396 1.616254 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.214352791904133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7806 % Double Excitation Contribution : 21.2194 % ||T1||/||T2|| : 1.9268 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 | | 0.883744 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.434540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.177517 Printed all double excitations greater than 0.092129 ******************************************************************************* -------------------------- 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= 0.896662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0340297302 0.9259960627 2 0.4168633423 11.3434285704 3 0.8863360134 24.1184297988 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.239719290516774 @@ 3 2 -198.856885678405405 @@ 3 3 -198.387413007341820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0197 % Double Excitation Contribution (+/-): 0.1360 % / 4.8443 % ||T1||/||T2|| : 4.3680 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 | | 0.968776 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3043 % Double Excitation Contribution (+/-): 2.0197 % / 61.6760 % ||T1||/||T2|| : 0.7550 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 | | -0.158428 | | 5 7 | 1 1 | 41 | | 0.568541 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.120506 Printed all double excitations greater than 0.159619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4325 % Double Excitation Contribution (+/-): 0.3355 % / 5.2320 % ||T1||/||T2|| : 4.1184 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 | | -0.805471 | | 5 7 | 2 1 | 42 | | -0.534523 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076372 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135843 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081337 | | 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.057075 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047191 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= 0.886336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034082 0.927419 2 0.417290 11.355027 3 0.886387 24.119811 Converged root to diff. -0.000051 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.387362253466392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0269 % Double Excitation Contribution (+/-): 0.1360 % / 4.8371 % ||T1||/||T2|| : 4.3713 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 | | 0.968813 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.194964 Printed all double excitations greater than 0.044601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2925 % Double Excitation Contribution (+/-): 2.0208 % / 61.6866 % ||T1||/||T2|| : 0.7548 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 | | -0.158588 | | 5 7 | 1 1 | 41 | | 0.568374 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.120487 Printed all double excitations greater than 0.159634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4520 % Double Excitation Contribution (+/-): 0.3350 % / 5.2130 % ||T1||/||T2|| : 4.1261 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 | | -0.805583 | | 5 7 | 2 1 | 42 | | -0.534532 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076130 | | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135511 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081197 | | 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.056969 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194373 Printed all double excitations greater than 0.047108 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= 0.417290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036237 0.986064 2 0.433838 11.805332 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= 0.433838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036170 0.984231 2 0.433332 11.791562 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= 0.433332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036171 0.984265 2 0.433347 11.791965 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.840402253300994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2874 % Double Excitation Contribution (+/-): 0.1361 % / 4.5765 % ||T1||/||T2|| : 4.4966 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 | | 0.970165 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.196113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195230 Printed all double excitations greater than 0.043417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7828 % Double Excitation Contribution (+/-): 2.0509 % / 62.1664 % ||T1||/||T2|| : 0.7465 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 | | -0.164481 | | 5 7 | 1 1 | 41 | | 0.561292 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.762896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.119637 Printed all double excitations greater than 0.160271 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037734 1.026805 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037734 1.026784 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.236015395364149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4545 % Double Excitation Contribution (+/-): 0.1362 % / 4.4093 % ||T1||/||T2|| : 4.5825 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 | | 0.971031 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.192046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195402 Printed all double excitations greater than 0.042640 ******************************************************************************* -------------------------- 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= 1.045684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1113857874 3.0309614568 2 0.4790498433 13.0356093427 3 0.9861746942 26.8351785026 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.162363233293661 @@ 4 2 -198.794699177370035 @@ 4 3 -198.287574326485725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0225 % Double Excitation Contribution : 99.9775 % ||T1||/||T2|| : 0.0150 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 | | -0.006141 | | 3 2 | 1 1 | 7 | | -0.006141 | | 6 7 | 1 1 | 31 | | 0.007249 | | 6 7 | 4 1 | 34 | | -0.003175 | | 7 6 | 1 1 | 24 | | 0.007249 | | 7 6 | 4 1 | 27 | | -0.003175 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.810920 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.570742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.002997 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0428 % Double Excitation Contribution : 99.9572 % ||T1||/||T2|| : 0.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.011359 | | 3 2 | 1 1 | 7 | | -0.011359 | | 6 7 | 1 1 | 31 | | -0.007152 | | 7 6 | 1 1 | 24 | | -0.007152 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.564505 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.803197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.004138 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1745 % Double Excitation Contribution : 99.8255 % ||T1||/||T2|| : 0.0418 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 | | -0.027577 | | 3 2 | 1 1 | 7 | | 0.027577 | | 6 7 | 1 1 | 31 | | -0.009534 | | 7 6 | 1 1 | 24 | | 0.009534 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.476954 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.476954 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500308 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.008355 Printed all double excitations greater than 0.199825 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.986175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113434 3.086701 2 0.484991 13.197264 3 0.988243 26.891459 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113364 3.084796 2 0.484790 13.191798 3 0.988172 26.889534 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.285576788489351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0227 % Double Excitation Contribution : 99.9773 % ||T1||/||T2|| : 0.0151 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 | | -0.006189 | | 3 2 | 1 1 | 7 | | -0.006189 | | 6 7 | 1 1 | 31 | | 0.007299 | | 6 7 | 4 1 | 34 | | -0.003173 | | 7 6 | 1 1 | 24 | | 0.007299 | | 7 6 | 4 1 | 27 | | -0.003173 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.809854 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.572208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003014 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0449 % Double Excitation Contribution : 99.9551 % ||T1||/||T2|| : 0.0212 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 | | -0.011653 | | 3 2 | 1 1 | 7 | | -0.011653 | | 6 7 | 1 1 | 31 | | -0.007375 | | 7 6 | 1 1 | 24 | | -0.007375 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.565593 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.801805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.004236 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1900 % Double Excitation Contribution : 99.8100 % ||T1||/||T2|| : 0.0436 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 | | -0.028795 | | 3 2 | 1 1 | 7 | | 0.028795 | | 6 7 | 1 1 | 31 | | -0.009982 | | 7 6 | 1 1 | 24 | | 0.009982 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.477330 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.477330 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499795 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.008718 Printed all double excitations greater than 0.199810 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= 0.484790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128386 3.493567 2 0.524850 14.281893 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= 0.524850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127320 3.464546 2 0.522193 14.209592 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= 0.522193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127391 3.466488 2 0.522372 14.214453 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= 0.522372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127386 3.466357 2 0.522359 14.214124 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.751389549463113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.006551 | | 3 2 | 1 1 | 7 | | -0.006551 | | 6 7 | 1 1 | 31 | | 0.007622 | | 6 7 | 4 1 | 34 | | -0.003165 | | 7 6 | 1 1 | 24 | | 0.007622 | | 7 6 | 4 1 | 27 | | -0.003165 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.803551 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.580722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003138 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0596 % Double Excitation Contribution : 99.9404 % ||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 | | -0.013563 | | 3 2 | 1 1 | 7 | | -0.013563 | | 6 7 | 1 1 | 31 | | -0.008821 | | 7 6 | 1 1 | 24 | | -0.008821 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.571574 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.793328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.004882 Printed all double excitations greater than 0.199940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137132 3.731563 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136910 3.725524 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136916 3.725662 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 -199.136833453473969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0258 % Double Excitation Contribution : 99.9742 % ||T1||/||T2|| : 0.0161 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 | | -0.006763 | | 3 2 | 1 1 | 7 | | -0.006763 | | 6 7 | 1 1 | 31 | | 0.007816 | | 7 6 | 1 1 | 24 | | 0.007816 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.800221 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.585135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003212 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- 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= 1.013357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1059393806 2.8827571898 2 0.3936851686 10.7127183818 3 0.9758128792 26.5532191721 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.167809640056760 @@ 4 2 -198.880063852060232 @@ 4 3 -198.297936141537775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution (+/-): 0.0631 % / 99.8501 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.011212 | | 3 2 | 1 1 | 7 | | -0.011212 | | 6 7 | 1 1 | 31 | | -0.014801 | | 6 7 | 4 1 | 34 | | 0.006596 | | 7 6 | 1 1 | 24 | | 0.014801 | | 7 6 | 4 1 | 27 | | -0.006596 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.846268 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.515263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.005892 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1361 % Double Excitation Contribution (+/-): 0.0823 % / 99.7816 % ||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 3 | 1 1 | 14 | | 0.020880 | | 3 2 | 1 1 | 7 | | -0.020880 | | 6 7 | 1 1 | 31 | | 0.010954 | | 7 6 | 1 1 | 24 | | -0.010954 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.508719 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.839498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.007378 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution (+/-): 34.6202 % / 65.3160 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.015246 | | 2 3 | 2 1 | 15 | | 0.007165 | | 3 2 | 1 1 | 7 | | -0.015232 | | 3 2 | 2 1 | 8 | | 0.007164 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.409471 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.361845 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.409472 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.361911 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393201 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.005052 Printed all double excitations greater than 0.199936 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= 0.975813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107320 2.920334 2 0.397485 10.816125 3 0.977141 26.589346 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= 0.977141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107272 2.919021 2 0.397353 10.812512 3 0.977094 26.588083 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.296654937588158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution (+/-): 0.0630 % / 99.8496 % ||T1||/||T2|| : 0.0296 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 | | 0.011276 | | 3 2 | 1 1 | 7 | | -0.011276 | | 6 7 | 1 1 | 31 | | -0.014870 | | 6 7 | 4 1 | 34 | | 0.006589 | | 7 6 | 1 1 | 24 | | 0.014870 | | 7 6 | 4 1 | 27 | | -0.006589 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.845069 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.517188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.005915 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1401 % Double Excitation Contribution (+/-): 0.0824 % / 99.7775 % ||T1||/||T2|| : 0.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.021203 | | 3 2 | 1 1 | 7 | | -0.021203 | | 6 7 | 1 1 | 31 | | 0.011221 | | 7 6 | 1 1 | 24 | | -0.011221 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.510394 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.838078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.007486 Printed all double excitations greater than 0.199860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution (+/-): 34.5371 % / 65.3967 % ||T1||/||T2|| : 0.0257 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 | | -0.015623 | | 2 3 | 2 1 | 15 | | 0.007166 | | 3 2 | 1 1 | 7 | | -0.015616 | | 3 2 | 2 1 | 8 | | 0.007164 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.408952 | | 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.362399 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.408949 | | 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.362504 | | 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393382 | | 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.005145 Printed all double excitations greater than 0.199934 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= 0.397353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125239 3.407939 2 0.443405 12.065657 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= 0.443405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124000 3.374224 2 0.440426 11.984590 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= 0.440426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124081 3.376423 2 0.440621 11.989907 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= 0.440621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124076 3.376279 2 0.440608 11.989557 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.833140906757507 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 : 0.0958 % Double Excitation Contribution (+/-): 0.0614 % / 99.8427 % ||T1||/||T2|| : 0.0310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.012074 | | 3 2 | 1 1 | 7 | | -0.012074 | | 6 7 | 1 1 | 31 | | -0.015623 | | 6 7 | 4 1 | 34 | | 0.006536 | | 7 6 | 1 1 | 24 | | 0.015623 | | 7 6 | 4 1 | 27 | | -0.006536 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.832574 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.536642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006192 Printed all double excitations greater than 0.199904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1917 % Double Excitation Contribution (+/-): 0.0830 % / 99.7253 % ||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 | | 0.024918 | | 3 2 | 1 1 | 7 | | -0.024918 | | 6 7 | 1 1 | 31 | | 0.014276 | | 7 6 | 1 1 | 24 | | -0.014276 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.526914 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.822969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.008756 Printed all double excitations greater than 0.199808 Vector nr. 22 of symmetry 4 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 0.132088 3.594309 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131899 3.589144 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.131899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131903 3.589266 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.141845920648279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0995 % Double Excitation Contribution (+/-): 0.0608 % / 99.8397 % ||T1||/||T2|| : 0.0316 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 | | 0.012403 | | 3 2 | 1 1 | 7 | | -0.012403 | | 6 7 | 1 1 | 31 | | -0.015937 | | 6 7 | 4 1 | 34 | | 0.006520 | | 7 6 | 1 1 | 24 | | 0.015937 | | 7 6 | 4 1 | 27 | | -0.006520 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.828047 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.543440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.006308 Printed all double excitations greater than 0.199901 ******************************************************************************* -------------------------- 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= 0.939188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4209280832 11.4540357976 2 0.5626291985 15.3099192880 3 0.8999926991 24.4900471204 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.852820937471506 @@ 5 2 -198.711119822211685 @@ 5 3 -198.373756321639945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6363 % Double Excitation Contribution : 15.3637 % ||T1||/||T2|| : 2.3471 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 | | 0.890898 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.078706 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086482 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.238836 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.238836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.183996 Printed all double excitations greater than 0.078393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1468 % Double Excitation Contribution : 87.8532 % ||T1||/||T2|| : 0.3718 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 | | 0.114631 | | 5 1 | 1 2 | 15 | | 0.321429 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.635154 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.635154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.069705 Printed all double excitations greater than 0.187460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6327 % Double Excitation Contribution : 40.3673 % ||T1||/||T2|| : 1.2154 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 | | 0.750680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.564501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.154444 Printed all double excitations greater than 0.127071 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= 0.899993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422356 11.492884 2 0.565635 15.391718 3 0.900547 24.505134 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= 0.900547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422337 11.492387 2 0.565593 15.390577 3 0.900540 24.504929 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.373209420690984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8741 % Double Excitation Contribution : 15.1259 % ||T1||/||T2|| : 2.3688 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 | | 0.891793 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.079395 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.087178 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.236011 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.236011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184254 Printed all double excitations greater than 0.077784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8362 % Double Excitation Contribution : 88.1638 % ||T1||/||T2|| : 0.3664 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 | | 0.115390 | | 5 1 | 1 2 | 15 | | 0.316433 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.636167 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.636167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.068808 Printed all double excitations greater than 0.187791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.7535 % Double Excitation Contribution : 40.2465 % ||T1||/||T2|| : 1.2185 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 | | 0.751155 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.563524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.154601 Printed all double excitations greater than 0.126880 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= 0.565593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432348 11.764783 2 0.587833 15.995755 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= 0.587833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431784 11.749433 2 0.586522 15.960063 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= 0.586522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431815 11.750273 2 0.586600 15.962192 Converged root to diff. -0.000078 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.687149256179964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3667 % Double Excitation Contribution : 13.6333 % ||T1||/||T2|| : 2.5169 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 | | 0.897135 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.083894 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.091691 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.217321 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.217321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.185867 Printed all double excitations greater than 0.073847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9374 % Double Excitation Contribution : 90.0626 % ||T1||/||T2|| : 0.3322 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 | | 0.120968 | | 5 1 | 1 2 | 15 | | 0.283644 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.642130 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.642131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.063047 Printed all double excitations greater than 0.189803 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435513 11.850899 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435430 11.848648 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.838319215523995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8936 % Double Excitation Contribution : 13.1064 % ||T1||/||T2|| : 2.5749 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 | | 0.898870 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.085601 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.093344 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.210261 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.210261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.186433 Printed all double excitations greater than 0.072406 ******************************************************************************* -------------------------- 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= 0.897385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0780892892 2.1249176509 2 0.1267354254 3.4486463538 3 0.1280561475 3.4845850294 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.195659731511455 @@ 5 2 -199.147013595297636 @@ 5 3 -199.145692873229933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.1059 % / 0.4653 % ||T1||/||T2|| : 13.1942 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 | | 0.989914 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.018972 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.018972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0981 % Double Excitation Contribution (+/-): 0.0614 % / 99.8405 % ||T1||/||T2|| : 0.0313 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 | | -0.015871 | | 3 7 | 1 1 | 63 | | 0.015872 | | 6 2 | 1 1 | 29 | | 0.012184 | | 7 3 | 1 1 | 36 | | -0.012181 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700874 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006264 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 3.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1102 % Double Excitation Contribution (+/-): 0.0617 % / 98.8281 % ||T1||/||T2|| : 0.1060 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 | | 0.099892 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697294 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.021073 Printed all double excitations greater than 0.198887 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= 0.128056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079056 2.151218 2 0.146537 3.987482 3 0.147771 4.021046 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= 0.147771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079040 2.150778 2 0.146104 3.975680 3 0.147339 4.009287 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= 0.147339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079040 2.150788 2 0.146113 3.975939 3 0.147348 4.009545 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.126400961583585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.1048 % / 0.4262 % ||T1||/||T2|| : 13.6863 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 | | 0.990060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 | | 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 | | 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 | | 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 0.0595 % / 99.8310 % ||T1||/||T2|| : 0.0331 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 | | -0.017087 | | 3 7 | 1 1 | 63 | | 0.017087 | | 6 2 | 1 1 | 29 | | 0.012842 | | 7 3 | 1 1 | 36 | | -0.012842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.006619 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6668 % Double Excitation Contribution (+/-): 0.0596 % / 99.2736 % ||T1||/||T2|| : 0.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.016391 | | 3 7 | 1 1 | 63 | | 0.016391 | | 5 1 | 1 2 | 15 | | 0.073973 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698755 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.016331 Printed all double excitations greater than 0.199332 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= 0.146113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079041 2.150815 2 0.146140 3.976673 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.127608976384977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4690 % Double Excitation Contribution (+/-): 0.1048 % / 0.4262 % ||T1||/||T2|| : 13.6863 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 | | 0.990060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 | | 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 | | 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 | | 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution (+/-): 0.0595 % / 99.8310 % ||T1||/||T2|| : 0.0331 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 | | -0.017087 | | 3 7 | 1 1 | 63 | | 0.017087 | | 6 2 | 1 1 | 29 | | 0.012842 | | 7 3 | 1 1 | 36 | | -0.012842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.006619 Printed all double excitations greater than 0.199890 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079106 2.152588 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.194642862970653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4694 % Double Excitation Contribution (+/-): 0.1048 % / 0.4258 % ||T1||/||T2|| : 13.6917 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 | | 0.990060 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003431 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009235 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007617 | | 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013740 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006233 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003260 | | 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004682 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008169 | | 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003477 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012453 | | 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008938 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003101 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003101 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007324 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003560 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005312 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005312 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007315 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004603 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003634 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003634 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011510 | | 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 | | 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012365 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 | | 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 | | 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 | | 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008169 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003933 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003485 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003439 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003957 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004235 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005296 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003313 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003895 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003957 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003662 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004235 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005296 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003313 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003895 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004157 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007674 | | 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003915 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004157 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007674 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 | | 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002915 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005032 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003249 | | 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005032 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003249 | | 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 | | 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002915 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 | | 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003641 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006402 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008323 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003631 | | 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004586 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003801 | | 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003626 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004368 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007493 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006402 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008323 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003631 | | 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004586 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003801 | | 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003626 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004368 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007493 | | 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 | | 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007900 | | 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003964 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008688 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004060 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013643 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003490 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003064 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003772 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003420 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 | | 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 | | 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007900 | | 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003964 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008688 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004060 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013643 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003490 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003064 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003772 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.002914 ******************************************************************************* -------------------------- 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= 0.894422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0794300837 2.1614025257 2 0.4674865084 12.7209549920 3 0.8884040279 24.1747033373 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.194318936994961 @@ 6 2 -198.806262512344745 @@ 6 3 -198.385344992788788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0684 % Double Excitation Contribution : 33.9316 % ||T1||/||T2|| : 1.3954 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 | | 0.809252 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162565 Printed all double excitations greater than 0.116502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4100 % Double Excitation Contribution : 70.5900 % ||T1||/||T2|| : 0.6455 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 | | 0.528207 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.108462 Printed all double excitations greater than 0.168036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2121 % Double Excitation Contribution : 14.7879 % ||T1||/||T2|| : 2.4005 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 | | 0.905438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.202103 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169348 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154470 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.184621 Printed all double excitations greater than 0.076910 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= 0.888404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079493 2.163109 2 0.467702 12.726810 3 0.888418 24.175096 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.385330567461722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0946 % Double Excitation Contribution : 33.9054 % ||T1||/||T2|| : 1.3962 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 | | 0.809413 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162597 Printed all double excitations greater than 0.116457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3953 % Double Excitation Contribution : 70.6047 % ||T1||/||T2|| : 0.6452 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 | | 0.528056 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.108435 Printed all double excitations greater than 0.168053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2452 % Double Excitation Contribution : 14.7548 % ||T1||/||T2|| : 2.4036 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 | | 0.905591 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.201937 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169027 | | 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154131 | | 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.184657 Printed all double excitations greater than 0.076824 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= 0.467702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083331 2.267556 2 0.480899 13.085935 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= 0.480899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083221 2.264566 2 0.480536 13.076059 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= 0.480536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083224 2.264648 2 0.480547 13.076337 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.793202474102884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6243 % Double Excitation Contribution : 32.3757 % ||T1||/||T2|| : 1.4452 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 | | 0.818787 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.547539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.164468 Printed all double excitations greater than 0.113799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5353 % Double Excitation Contribution : 71.4647 % ||T1||/||T2|| : 0.6319 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 | | 0.519135 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.808350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.106837 Printed all double excitations greater than 0.169074 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086240 2.346700 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086219 2.346130 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.187530320068589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7513 % Double Excitation Contribution : 31.2487 % ||T1||/||T2|| : 1.4833 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 | | 0.825623 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.537260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.165833 Printed all double excitations greater than 0.111801 ******************************************************************************* -------------------------- 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= 0.864491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0761448031 2.0720054927 2 0.3762270075 10.2376576503 3 0.8589480550 23.3731655405 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.197604217607335 @@ 6 2 -198.897522013241030 @@ 6 3 -198.414800965724538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2165 % Double Excitation Contribution (+/-): 0.1047 % / 8.6788 % ||T1||/||T2|| : 3.2226 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 | | 0.949624 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9003 % Double Excitation Contribution (+/-): 1.3493 % / 44.7504 % ||T1||/||T2|| : 1.0813 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 | | -0.154438 | | 5 2 | 1 1 | 15 | | 0.707072 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.146834 Printed all double excitations greater than 0.135793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2014 % Double Excitation Contribution (+/-): 0.5052 % / 3.2934 % ||T1||/||T2|| : 5.0324 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 | | 0.932251 | | 5 2 | 2 1 | 16 | | 0.287669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092076 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059685 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054678 | | 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041545 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048892 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 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= 0.858948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076185 2.073096 2 0.376446 10.243623 3 0.858955 23.373350 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.414794179659509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2269 % Double Excitation Contribution (+/-): 0.1047 % / 8.6684 % ||T1||/||T2|| : 3.2247 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 | | 0.949680 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8811 % Double Excitation Contribution (+/-): 1.3499 % / 44.7690 % ||T1||/||T2|| : 1.0809 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 | | -0.154529 | | 5 2 | 1 1 | 15 | | 0.706911 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.146807 Printed all double excitations greater than 0.135822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2034 % Double Excitation Contribution (+/-): 0.5048 % / 3.2918 % ||T1||/||T2|| : 5.0339 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 | | 0.932278 | | 5 2 | 2 1 | 16 | | 0.287619 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092042 | | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059676 | | 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054669 | | 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041536 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048865 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038969 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= 0.376446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079558 2.164890 2 0.392639 10.684242 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= 0.392639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079456 2.162110 2 0.392170 10.671491 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= 0.392170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079458 2.162162 2 0.392183 10.671848 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.881565828486174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9211 % Double Excitation Contribution (+/-): 0.1049 % / 7.9739 % ||T1||/||T2|| : 3.3731 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 | | 0.953343 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.269928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5465 % Double Excitation Contribution (+/-): 1.3827 % / 46.0708 % ||T1||/||T2|| : 1.0523 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 | | -0.161150 | | 5 2 | 1 1 | 15 | | 0.695293 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.650933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.144978 Printed all double excitations greater than 0.137773 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081292 2.212077 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081292 2.212066 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 -199.192457095436396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2575 % Double Excitation Contribution (+/-): 0.1051 % / 7.6374 % ||T1||/||T2|| : 3.4519 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 | | 0.955109 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.263743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055651 ******************************************************************************* -------------------------- 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= 0.894422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0794300837 2.1614025257 2 0.4674865084 12.7209549920 3 0.8884040279 24.1747033373 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.194318936994989 @@ 7 2 -198.806262512344745 @@ 7 3 -198.385344992788788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0684 % Double Excitation Contribution : 33.9316 % ||T1||/||T2|| : 1.3954 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 | | 0.809252 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162565 Printed all double excitations greater than 0.116502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.4100 % Double Excitation Contribution : 70.5900 % ||T1||/||T2|| : 0.6455 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 | | 0.528207 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.108462 Printed all double excitations greater than 0.168036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2121 % Double Excitation Contribution : 14.7879 % ||T1||/||T2|| : 2.4005 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 | | 0.905438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.202103 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169348 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154470 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.184621 Printed all double excitations greater than 0.076910 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= 0.888404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079493 2.163109 2 0.467702 12.726810 3 0.888418 24.175096 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.385330567461722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0946 % Double Excitation Contribution : 33.9054 % ||T1||/||T2|| : 1.3962 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 | | 0.809413 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.162597 Printed all double excitations greater than 0.116457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3953 % Double Excitation Contribution : 70.6047 % ||T1||/||T2|| : 0.6452 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 | | 0.528056 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.108435 Printed all double excitations greater than 0.168053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2452 % Double Excitation Contribution : 14.7548 % ||T1||/||T2|| : 2.4036 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 | | 0.905591 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.201937 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169027 | | 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154131 | | 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.184657 Printed all double excitations greater than 0.076824 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= 0.467702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083331 2.267556 2 0.480899 13.085935 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= 0.480899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083221 2.264566 2 0.480536 13.076059 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= 0.480536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083224 2.264648 2 0.480547 13.076337 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.793202474102884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.6243 % Double Excitation Contribution : 32.3757 % ||T1||/||T2|| : 1.4452 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 | | 0.818787 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.547539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.164468 Printed all double excitations greater than 0.113799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.5353 % Double Excitation Contribution : 71.4647 % ||T1||/||T2|| : 0.6319 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 | | 0.519135 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.808350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.106837 Printed all double excitations greater than 0.169074 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086240 2.346700 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.086240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.086219 2.346130 Converged root to diff. 0.000021 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.187530320068589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7513 % Double Excitation Contribution : 31.2487 % ||T1||/||T2|| : 1.4833 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 | | 0.825623 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.537260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.165833 Printed all double excitations greater than 0.111801 ******************************************************************************* -------------------------- 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= 0.864491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0761448031 2.0720054927 2 0.3762270075 10.2376576503 3 0.8589480550 23.3731655405 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.197604217607335 @@ 7 2 -198.897522013241030 @@ 7 3 -198.414800965724538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2165 % Double Excitation Contribution (+/-): 0.1047 % / 8.6788 % ||T1||/||T2|| : 3.2226 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 | | 0.949624 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9003 % Double Excitation Contribution (+/-): 1.3493 % / 44.7504 % ||T1||/||T2|| : 1.0813 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 | | -0.154438 | | 5 3 | 1 1 | 18 | | 0.707072 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.146834 Printed all double excitations greater than 0.135793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2014 % Double Excitation Contribution (+/-): 0.5052 % / 3.2934 % ||T1||/||T2|| : 5.0324 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 | | 0.932251 | | 5 3 | 2 1 | 19 | | 0.287669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092076 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059685 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054678 | | 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041545 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048892 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196165 Printed all double excitations greater than 0.038980 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= 0.858948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076185 2.073096 2 0.376446 10.243623 3 0.858955 23.373350 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.414794179659509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2269 % Double Excitation Contribution (+/-): 0.1047 % / 8.6684 % ||T1||/||T2|| : 3.2247 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 | | 0.949680 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8811 % Double Excitation Contribution (+/-): 1.3499 % / 44.7690 % ||T1||/||T2|| : 1.0809 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 | | -0.154529 | | 5 3 | 1 1 | 18 | | 0.706911 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.146807 Printed all double excitations greater than 0.135822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2034 % Double Excitation Contribution (+/-): 0.5048 % / 3.2918 % ||T1||/||T2|| : 5.0339 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 | | 0.932278 | | 5 3 | 2 1 | 19 | | 0.287619 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092042 | | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059676 | | 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054669 | | 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041536 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048865 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038969 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= 0.376446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079558 2.164890 2 0.392639 10.684242 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= 0.392639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079456 2.162110 2 0.392170 10.671491 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= 0.392170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079458 2.162162 2 0.392183 10.671848 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.881565828486174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9211 % Double Excitation Contribution (+/-): 0.1049 % / 7.9739 % ||T1||/||T2|| : 3.3731 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 | | 0.953343 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.269928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.191751 Printed all double excitations greater than 0.056847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5465 % Double Excitation Contribution (+/-): 1.3827 % / 46.0708 % ||T1||/||T2|| : 1.0523 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 | | -0.161150 | | 5 3 | 1 1 | 18 | | 0.695293 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.650933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.144978 Printed all double excitations greater than 0.137773 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081292 2.212077 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081292 2.212066 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 -199.192457095436396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2575 % Double Excitation Contribution (+/-): 0.1051 % / 7.6374 % ||T1||/||T2|| : 3.4519 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 | | 0.955109 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.263743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.192102 Printed all double excitations greater than 0.055651 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.000109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1219067513 3.3172514478 2 0.4719485687 12.8423738297 3 0.9965186654 27.1166522760 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.151842269391409 @@ 8 2 -198.801800452026697 @@ 8 3 -198.277230355328896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 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 | | -0.007844 | | 3 6 | 1 1 | 24 | | 0.007844 | | 6 3 | 1 1 | 14 | | 0.006049 | | 7 2 | 1 1 | 7 | | -0.006049 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0436 % Double Excitation Contribution : 99.9564 % ||T1||/||T2|| : 0.0209 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 | | -0.010772 | | 3 6 | 1 1 | 24 | | -0.010772 | | 6 3 | 1 1 | 14 | | -0.008228 | | 7 2 | 1 1 | 7 | | -0.008228 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693642 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004176 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0444 % Double Excitation Contribution : 9.9556 % ||T1||/||T2|| : 3.0074 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 | | 0.659559 | | 3 6 | 1 1 | 24 | | -0.659557 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148666 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148666 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078799 | | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065275 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078799 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189783 Printed all double excitations greater than 0.063105 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= 0.996519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122022 3.320387 2 0.472309 12.852176 3 0.996524 27.116799 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.277224974271888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 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 | | -0.007849 | | 3 6 | 1 1 | 24 | | 0.007849 | | 6 3 | 1 1 | 14 | | 0.006049 | | 7 2 | 1 1 | 7 | | -0.006049 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.003102 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0437 % Double Excitation Contribution : 99.9563 % ||T1||/||T2|| : 0.0209 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 | | -0.010780 | | 3 6 | 1 1 | 24 | | -0.010780 | | 6 3 | 1 1 | 14 | | -0.008238 | | 7 2 | 1 1 | 7 | | -0.008238 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693623 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004179 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0486 % Double Excitation Contribution : 9.9514 % ||T1||/||T2|| : 3.0081 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 | | 0.659580 | | 3 6 | 1 1 | 24 | | -0.659577 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148625 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148626 | | 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078788 | | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065259 | | 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078788 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.189788 Printed all double excitations greater than 0.063092 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= 0.472309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136899 3.725216 2 0.514802 14.008471 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= 0.514802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135819 3.695834 2 0.511955 13.931014 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= 0.511955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135892 3.697820 2 0.512149 13.936278 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= 0.512149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135887 3.697685 2 0.512136 13.935918 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.761613449367530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0262 % Double Excitation Contribution : 99.9738 % ||T1||/||T2|| : 0.0162 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 | | -0.008323 | | 3 6 | 1 1 | 24 | | 0.008323 | | 6 3 | 1 1 | 14 | | 0.006299 | | 7 2 | 1 1 | 7 | | -0.006299 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701281 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.003238 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0596 % Double Excitation Contribution : 99.9404 % ||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 7 | 1 1 | 31 | | -0.013051 | | 3 6 | 1 1 | 24 | | -0.013051 | | 6 3 | 1 1 | 14 | | -0.009565 | | 7 2 | 1 1 | 7 | | -0.009565 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691067 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.004884 Printed all double excitations greater than 0.199940 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144820 3.940749 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144623 3.935383 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144627 3.935502 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 -199.129121978840146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0275 % Double Excitation Contribution : 99.9725 % ||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 7 | 1 1 | 31 | | -0.008590 | | 3 6 | 1 1 | 24 | | 0.008590 | | 6 3 | 1 1 | 14 | | 0.006455 | | 7 2 | 1 1 | 7 | | -0.006455 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701230 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.003319 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- 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= 0.973353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1243825573 3.3846215553 2 0.3812306466 10.3738135975 3 0.9503768835 25.8610705221 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.149366463421217 @@ 8 2 -198.892518374095431 @@ 8 3 -198.323372137170765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0966 % Double Excitation Contribution (+/-): 0.0617 % / 99.8417 % ||T1||/||T2|| : 0.0311 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 | | -0.015702 | | 3 6 | 1 1 | 24 | | -0.015702 | | 6 3 | 1 1 | 14 | | 0.012094 | | 7 2 | 1 1 | 7 | | 0.012094 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700913 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006216 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1299 % Double Excitation Contribution (+/-): 0.0841 % / 99.7860 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.017938 | | 3 6 | 1 1 | 24 | | 0.017938 | | 6 3 | 1 1 | 14 | | -0.014238 | | 7 2 | 1 1 | 7 | | 0.014238 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693493 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.007208 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7493 % Double Excitation Contribution (+/-): 1.5406 % / 91.7101 % ||T1||/||T2|| : 0.2690 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 | | -0.176531 | | 3 6 | 1 1 | 24 | | -0.176531 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.365157 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.550087 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.365157 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.550088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.051959 Printed all double excitations greater than 0.193133 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= 0.950377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125104 3.404247 2 0.383590 10.438026 3 0.951237 25.884471 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= 0.951237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125077 3.403519 2 0.383503 10.435636 3 0.951207 25.883658 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.322542053681417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0971 % Double Excitation Contribution (+/-): 0.0616 % / 99.8413 % ||T1||/||T2|| : 0.0312 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 | | -0.015753 | | 3 6 | 1 1 | 24 | | -0.015753 | | 6 3 | 1 1 | 14 | | 0.012128 | | 7 2 | 1 1 | 7 | | 0.012128 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700909 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.006232 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1323 % Double Excitation Contribution (+/-): 0.0842 % / 99.7835 % ||T1||/||T2|| : 0.0364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.018156 | | 3 6 | 1 1 | 24 | | 0.018156 | | 6 3 | 1 1 | 14 | | -0.014368 | | 7 2 | 1 1 | 7 | | 0.014368 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693344 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007275 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3137 % Double Excitation Contribution (+/-): 1.5264 % / 91.1599 % ||T1||/||T2|| : 0.2809 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 | | -0.183804 | | 3 6 | 1 1 | 24 | | -0.183804 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.364708 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.547879 | | 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.364708 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.547880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.054088 Printed all double excitations greater than 0.192547 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= 0.383503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140657 3.827461 2 0.429618 11.690508 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= 0.429618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139530 3.796810 2 0.426561 11.607317 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= 0.426561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139605 3.798856 2 0.426767 11.612910 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= 0.426767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139600 3.798719 2 0.426753 11.612532 Converged root to diff. 0.000014 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.846996310611701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1059 % Double Excitation Contribution (+/-): 0.0600 % / 99.8341 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.016711 | | 3 6 | 1 1 | 24 | | -0.016711 | | 6 3 | 1 1 | 14 | | 0.012635 | | 7 2 | 1 1 | 7 | | 0.012635 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700790 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.006509 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1830 % Double Excitation Contribution (+/-): 0.0848 % / 99.7322 % ||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 7 | 1 1 | 31 | | -0.022301 | | 3 6 | 1 1 | 24 | | 0.022301 | | 6 3 | 1 1 | 14 | | -0.016862 | | 7 2 | 1 1 | 7 | | 0.016862 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690524 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.690524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.008557 Printed all double excitations greater than 0.199817 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146284 3.980589 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146137 3.976591 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146140 3.976679 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 -199.127608757670998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1096 % Double Excitation Contribution (+/-): 0.0595 % / 99.8309 % ||T1||/||T2|| : 0.0331 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 | | -0.017093 | | 3 6 | 1 1 | 24 | | -0.017093 | | 6 3 | 1 1 | 14 | | 0.012853 | | 7 2 | 1 1 | 7 | | 0.012853 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700744 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.006622 Printed all double excitations greater than 0.199890 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6740565528 Total MP2 energy: -199.2399485223 Total CC2 energy: -199.2554231933 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8775898 | 23.88043 | 192608.702 | 75.86 | | ^1Ag | 2 | 1.0090981 | 27.45896 | 221471.440 | 90.13 | | ^1Ag | 3 | 1.0095089 | 27.47014 | 221561.602 | 85.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8287520 | 22.55149 | 181890.034 | 98.25 | | ^3Ag | 2 | 0.9558805 | 26.01083 | 209791.529 | 97.63 | | ^3Ag | 3 | 0.9898215 | 26.93441 | 217240.698 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 | | ^1B3u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 | | ^1B3u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 | | ^3B3u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 | | ^3B3u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 | | ^1B2u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 | | ^1B2u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 | | ^3B2u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 | | ^3B2u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0078426 | 27.42479 | 221195.888 | 90.13 | | ^1B1g | 2 | 1.0090968 | 27.45892 | 221471.140 | 89.58 | | ^1B1g | 3 | 1.1160592 | 30.36952 | 244946.686 | 93.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9898202 | 26.93438 | 217240.420 | 96.43 | | ^3B1g | 2 | 1.0077732 | 27.42290 | 221180.651 | 95.45 | | ^3B1g | 3 | 1.0955175 | 29.81055 | 240438.288 | 96.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4633791 | 12.60919 | 101699.963 | 96.63 | | ^1B1u | 2 | 0.9638408 | 26.22744 | 211538.594 | 91.43 | | ^1B1u | 3 | 0.9741058 | 26.50677 | 213791.508 | 85.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0815110 | 2.21803 | 17889.593 | 99.54 | | ^3B1u | 2 | 0.9069835 | 24.68028 | 199059.876 | 97.82 | | ^3B1u | 3 | 0.9285838 | 25.26805 | 203800.596 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 | | ^1B2g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 | | ^1B2g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 | | ^3B2g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 | | ^3B2g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 | | ^1B3g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 | | ^1B3g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 | | ^3B3g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 | | ^3B3g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9627798 | 26.19857 | 211305.749 | 91.66 | | ^1Au | 2 | 0.9638404 | 26.22743 | 211538.522 | 91.43 | | ^1Au | 3 | 1.1608374 | 31.58799 | 254774.361 | 91.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9445630 | 25.70287 | 207307.622 | 96.79 | | ^3Au | 2 | 0.9632559 | 26.21153 | 211410.224 | 96.25 | | ^3Au | 3 | 1.1417242 | 31.06790 | 250579.495 | 95.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3778333678 2 ^1Ag -198.2463250538 3 ^1Ag -198.2459142483 1 ^3Ag -198.4266712132 2 ^3Ag -198.2995426461 3 ^3Ag -198.2656017327 1 ^1B3u -199.1773344868 2 ^1B3u -198.3607728527 3 ^1B3u -198.3123712909 1 ^3B3u -199.2117938731 2 ^3B3u -198.3784755512 3 ^3B3u -198.3403358335 1 ^1B2u -199.1773344868 2 ^1B2u -198.3607728527 3 ^1B2u -198.3123712909 1 ^3B2u -199.2117938731 2 ^3B2u -198.3784755512 3 ^3B2u -198.3403358335 1 ^1B1g -198.2475805614 2 ^1B1g -198.2463264202 3 ^1B1g -198.1393639637 1 ^3B1g -198.2656029998 2 ^3B1g -198.2476499847 3 ^3B1g -198.1599057376 1 ^1B1u -198.7920440628 2 ^1B1u -198.2915824326 3 ^1B1u -198.2813174002 1 ^3B1u -199.1739122089 2 ^3B1u -198.3484396547 3 ^3B1u -198.3268393445 1 ^1B2g -199.1266967846 2 ^1B2g -198.4041849614 3 ^1B2g -198.2746302864 1 ^3B2g -199.1522344859 2 ^3B2g -198.4227970618 3 ^3B2g -198.2918333862 1 ^1B3g -199.1266967846 2 ^1B3g -198.4041849614 3 ^1B3g -198.2746302864 1 ^3B3g -199.1522344859 2 ^3B3g -198.4227970618 3 ^3B3g -198.2918333862 1 ^1Au -198.2926433527 2 ^1Au -198.2915827593 3 ^1Au -198.0945857791 1 ^3Au -198.3108601593 2 ^3Au -198.2921673281 3 ^3Au -198.1136989970 Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2554231933 Total CCSD energy: -199.2438958655 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2589814 | 7.04724 | 56839.855 | 0.08 | | ^1Ag | 2 | 0.2613067 | 7.11052 | 57350.184 | 0.10 | | ^1Ag | 3 | 0.6244366 | 16.99178 | 137047.996 | 13.70 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8151281 | 22.18076 | 178899.944 | 97.01 | | ^3Ag | 2 | 0.9646507 | 26.24948 | 211716.349 | 98.29 | | ^3Ag | 3 | 1.0069376 | 27.40017 | 220997.261 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 | | ^1B3u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 | | ^1B3u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 | | ^3B3u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 | | ^3B3u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 | | ^1B2u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 | | ^1B2u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 | | ^3B2u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 | | ^3B2u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2589810 | 7.04723 | 56839.767 | 0.04 | | ^1B1g | 2 | 0.7486752 | 20.37249 | 164315.213 | 0.26 | | ^1B1g | 3 | 1.0456842 | 28.45451 | 229501.151 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2557417 | 6.95909 | 56128.819 | 0.15 | | ^3B1g | 2 | 0.6649826 | 18.09510 | 145946.815 | 0.73 | | ^3B1g | 3 | 1.0133574 | 27.57486 | 222406.244 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4628418 | 12.59457 | 101582.036 | 92.68 | | ^1B1u | 2 | 0.7794053 | 21.20870 | 171059.700 | 7.37 | | ^1B1u | 3 | 0.9391878 | 25.55660 | 206127.889 | 67.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0624420 | 1.69913 | 13704.442 | 99.53 | | ^3B1u | 2 | 0.2675334 | 7.27995 | 58716.790 | 0.25 | | ^3B1u | 3 | 0.8973853 | 24.41910 | 196953.313 | 96.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 | | ^1B2g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 | | ^1B2g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 | | ^3B2g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 | | ^3B2g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 | | ^1B3g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 | | ^1B3g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 | | ^3B3g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 | | ^3B3g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2650107 | 7.21131 | 58163.118 | 0.04 | | ^1Au | 2 | 0.7402374 | 20.14288 | 162463.328 | 0.28 | | ^1Au | 3 | 1.0001086 | 27.21434 | 219498.464 | 94.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2665203 | 7.25239 | 58494.442 | 0.17 | | ^3Au | 2 | 0.6544370 | 17.80814 | 143632.314 | 0.75 | | ^3Au | 3 | 0.9733526 | 26.48627 | 213626.205 | 98.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9849144299 2 ^1Ag -198.9825891984 3 ^1Ag -198.6194592436 1 ^3Ag -198.4287677376 2 ^3Ag -198.2792451919 3 ^3Ag -198.2369582460 1 ^1B3u -199.1776319977 2 ^1B3u -198.6144600849 3 ^1B3u -198.2999658704 1 ^3B3u -199.2058403888 2 ^3B3u -198.6865474624 3 ^3B3u -198.3472337173 1 ^1B2u -199.1776319977 2 ^1B2u -198.6144600849 3 ^1B2u -198.2999658704 1 ^3B2u -199.2058403888 2 ^3B2u -198.6865474624 3 ^3B2u -198.3472337173 1 ^1B1g -198.9849148282 2 ^1B1g -198.4952206628 3 ^1B1g -198.1982116696 1 ^3B1g -198.9881541451 2 ^3B1g -198.5789132424 3 ^3B1g -198.2305384484 1 ^1B1u -198.7810540508 2 ^1B1u -198.4644905167 3 ^1B1u -198.3047080913 1 ^3B1u -199.1814538334 2 ^3B1u -198.9763624825 3 ^3B1u -198.3465105341 1 ^1B2g -199.1402425412 2 ^1B2g -198.6537227078 3 ^1B2g -198.3494735307 1 ^3B2g -199.1534689983 2 ^3B2g -198.7345811966 3 ^3B2g -198.3794048174 1 ^1B3g -199.1402425412 2 ^1B3g -198.6537227078 3 ^1B3g -198.3494735307 1 ^3B3g -199.1534689983 2 ^3B3g -198.7345811966 3 ^3B3g -198.3794048174 1 ^1Au -198.9788851977 2 ^1Au -198.5036584697 3 ^1Au -198.2437872674 1 ^3Au -198.9773755726 2 ^3Au -198.5894588824 3 ^3Au -198.2705432460 Total SCF energy: -198.6740565528 Total RSTAR energy: -199.2438958655 Total CC3 energy: -199.2737490207 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1369166 | 3.72569 | 30049.713 | 0.05 | | ^1Ag | 2 | 0.1405178 | 3.82368 | 30840.091 | 0.07 | | ^1Ag | 3 | 0.5098790 | 13.87451 | 111905.513 | 7.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8120858 | 22.09798 | 178232.231 | 95.57 | | ^3Ag | 2 | 0.9594476 | 26.10790 | 210574.396 | 96.34 | | ^3Ag | 3 | 0.9786241 | 26.62972 | 214783.161 | 5.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 | | ^1B3u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 | | ^1B3u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 | | ^3B3u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 | | ^3B3u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 | | ^1B2u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 | | ^1B2u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 | | ^3B2u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 | | ^3B2u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1369156 | 3.72566 | 30049.493 | 0.03 | | ^1B1g | 2 | 0.5223595 | 14.21412 | 114644.651 | 0.06 | | ^1B1g | 3 | 0.9881722 | 26.88953 | 216878.734 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1319031 | 3.58927 | 28949.384 | 0.10 | | ^3B1g | 2 | 0.4406081 | 11.98956 | 96702.302 | 0.19 | | ^3B1g | 3 | 0.9770941 | 26.58808 | 214447.362 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4354298 | 11.84865 | 95565.795 | 86.89 | | ^1B1u | 2 | 0.5865998 | 15.96219 | 128743.766 | 9.94 | | ^1B1u | 3 | 0.9005396 | 24.50493 | 197645.595 | 59.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0791062 | 2.15259 | 17361.795 | 99.47 | | ^3B1u | 2 | 0.1461400 | 3.97667 | 32074.032 | 0.11 | | ^3B1u | 3 | 0.1473481 | 4.00954 | 32339.161 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 | | ^1B2g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 | | ^1B2g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 | | ^3B2g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 | | ^3B2g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 | | ^1B3g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 | | ^1B3g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 | | ^3B3g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 | | ^3B3g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1446270 | 3.93550 | 31741.966 | 0.03 | | ^1Au | 2 | 0.5121356 | 13.93592 | 112400.765 | 0.06 | | ^1Au | 3 | 0.9965240 | 27.11680 | 218711.746 | 90.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1461403 | 3.97668 | 32074.080 | 0.11 | | ^3Au | 2 | 0.4267527 | 11.61253 | 93661.393 | 0.18 | | ^3Au | 3 | 0.9512070 | 25.88366 | 208765.797 | 7.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1368324546 2 ^1Ag -199.1332312238 3 ^1Ag -198.7638699825 1 ^3Ag -198.4616632168 2 ^3Ag -198.3143014702 3 ^3Ag -198.2951249221 1 ^1B3u -199.2143527919 2 ^1B3u -198.7629037414 3 ^1B3u -198.3408424500 1 ^3B3u -199.2360153954 2 ^3B3u -198.8404022533 3 ^3B3u -198.3873622535 1 ^1B2u -199.2143527919 2 ^1B2u -198.7629037414 3 ^1B2u -198.3408424500 1 ^3B2u -199.2360153954 2 ^3B2u -198.8404022533 3 ^3B2u -198.3873622535 1 ^1B1g -199.1368334535 2 ^1B1g -198.7513895495 3 ^1B1g -198.2855767885 1 ^3B1g -199.1418459206 2 ^3B1g -198.8331409068 3 ^3B1g -198.2966549376 1 ^1B1u -198.8383192155 2 ^1B1u -198.6871492562 3 ^1B1u -198.3732094207 1 ^3B1u -199.1946428630 2 ^3B1u -199.1276089764 3 ^3B1u -199.1264009616 1 ^1B2g -199.1875303201 2 ^1B2g -198.7932024741 3 ^1B2g -198.3853305675 1 ^3B2g -199.1924570954 2 ^3B2g -198.8815658285 3 ^3B2g -198.4147941797 1 ^1B3g -199.1875303201 2 ^1B3g -198.7932024741 3 ^1B3g -198.3853305675 1 ^3B3g -199.1924570954 2 ^3B3g -198.8815658285 3 ^3B3g -198.4147941797 1 ^1Au -199.1291219788 2 ^1Au -198.7616134494 3 ^1Au -198.2772249743 1 ^3Au -199.1276087577 2 ^3Au -198.8469963106 3 ^3Au -198.3225420537 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10749.798 2630.115 Date and time (Linux) : Wed Oct 9 12:52:28 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 59 minutes 10 seconds Total wall time used in DALTON: 43 minutes 50 seconds Date and time (Linux) : Wed Oct 9 12:52:28 2019 Host name : nazare077.cluster