************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 11:08:13 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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 1.60000000 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 1.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 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 27.238885 0.000000 1.000000 0.000000 IC 27.238885 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 18553.59 MHz ( 0.618881 cm-1) @ Nuclear repulsion energy : 25.312500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.10 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 -26.384124 -1.680070 -0.797396 Huckel EHT eigenvalues for symmetry : 2 -0.771939 Huckel EHT eigenvalues for symmetry : 3 -0.771939 Huckel EHT eigenvalues for symmetry : 5 -26.382901 -1.506602 -0.619306 Huckel EHT eigenvalues for symmetry : 6 -0.688061 Huckel EHT eigenvalues for symmetry : 7 -0.688061 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:08:14 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.624021005 1.36D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002454 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.685375356 2.68D-01 -6.14D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002428 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.688070248 5.23D-02 -2.69D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002779 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.688306918 1.52D-02 -2.37D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002506 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.688320895 3.53D-03 -1.40D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002595 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.688321429 5.93D-04 -5.33D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002557 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.688321447 6.14D-05 -1.79D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002562 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.688321447 4.91D-06 -2.20D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002562 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.688321447 6.21D-07 -2.07D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.688321446944 6.21D-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 -26.44679909 -1.67305988 -0.65857522 0.67520065 0.99750311 1.94846224 2.16509105 3.19123965 3.78478894 7.15731318 7.27690094 8.71961346 8.73026397 9.06854443 13.12101394 22.11404154 2 B3u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916 7.33078255 8.59790168 8.83145536 3 B2u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916 7.33078255 8.59790168 8.83145536 4 B1g 2.16509105 7.27690094 8.73026397 5 B1u -26.44665953 -1.55245512 -0.06594975 0.76162191 1.17719197 2.25232294 3.09752019 3.38424243 4.42701666 7.30974193 7.41297313 8.79197862 9.00487763 10.14242722 14.05563906 22.13749932 6 B2g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904 7.35882022 8.97803274 9.02239881 7 B3g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904 7.35882022 8.97803274 9.02239881 8 Au 2.25232294 7.30974193 8.79197862 E(LUMO) : -0.06594975 au (symmetry 5) - E(HOMO) : -0.65857522 au (symmetry 1) ------------------------------------------ gap : 0.59262547 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.141 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.688321446944 @ Nuclear repulsion: 25.312500000000 @ Electronic energy: -224.000821446944 @ Final gradient norm: 0.000000620813 Date and time (Linux) : Wed Oct 9 11:08:14 2019 Host name : nazare014.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 0.0069 0.0371 -0.0144 0.1080 0.0000 2 F :s -0.0121 0.6757 0.1280 -0.2186 0.0161 0.5677 0.0000 3 F :s 0.0039 0.0047 -0.0024 -0.5057 0.1006 -0.1358 -0.0000 4 F :s 0.0014 -0.0134 0.0211 2.0820 -0.1972 0.0223 0.0000 5 F :pz -0.0012 -0.0316 0.6088 -0.0221 -0.1592 -0.5040 -0.0000 6 F :pz 0.0004 -0.0161 0.0334 -0.1163 -1.1088 0.4173 0.0000 7 F :pz 0.0004 0.0024 0.0278 0.2113 0.9500 0.2054 0.0000 8 F :dxx 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 0.0042 9 F :dyy 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 -0.0042 10 F :dzz 0.0008 0.0008 -0.0020 -0.0499 0.0064 -0.0190 -0.0000 11 F :dxx 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 -0.3534 12 F :dyy 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 0.3534 13 F :dzz 0.0015 0.0062 -0.0176 -0.3805 0.1525 -0.4547 -0.0000 14 F :fxxz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 0.0024 15 F :fyyz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 -0.0024 16 F :fzzz 0.0001 0.0005 -0.0001 0.0102 0.0721 -0.0272 -0.0000 Orbital 8 9 10 11 12 13 1 F :s 0.6437 -0.0956 -0.0600 -0.0000 -0.0421 -0.0000 2 F :s 2.9291 -0.4239 -0.1356 -0.0000 -0.1860 -0.0000 3 F :s -0.9590 0.1055 0.0409 0.0000 0.0579 0.0000 4 F :s 0.7125 -0.0800 0.1871 -0.0000 -0.0633 0.0000 5 F :pz -0.1661 -2.4205 -0.3295 0.0000 0.2226 0.0000 6 F :pz 0.3589 4.0766 0.1917 0.0000 0.6784 -0.0000 7 F :pz -0.0412 0.1028 0.0402 -0.0000 -0.1462 -0.0000 8 F :dxx -0.1391 0.0129 0.0196 -0.0047 -0.2038 -0.4089 9 F :dyy -0.1391 0.0129 0.0196 0.0047 -0.2038 0.4089 10 F :dzz -0.1286 0.0304 -0.0048 0.0000 0.4471 0.0000 11 F :dxx -0.8292 0.0260 -0.0324 -0.0018 0.1506 0.2007 12 F :dyy -0.8292 0.0260 -0.0324 0.0018 0.1506 -0.2007 13 F :dzz -0.6605 0.1814 -0.0470 -0.0000 -0.1388 0.0000 14 F :fxxz -0.0308 -0.3062 0.2950 -0.3533 -0.1202 0.0050 15 F :fyyz -0.0308 -0.3062 0.2950 0.3533 -0.1202 -0.0050 16 F :fzzz -0.0171 -0.2783 -0.1498 -0.0000 -0.1762 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6973 -0.2610 0.0824 -2.4540 -0.0690 -0.0000 0.0302 2 F :px -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183 3 F :px -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006 4 F :dxz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960 5 F :dxz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639 6 F :fxxx -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779 7 F :fxyy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779 8 F :fxzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332 Orbital 8 1 F :px 0.0406 2 F :px 3.1945 3 F :px -0.4163 4 F :dxz -0.1438 5 F :dxz 0.0690 6 F :fxxx -0.5301 7 F :fxyy -0.5301 8 F :fxzz -0.5562 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6973 -0.2610 0.0824 -2.4540 -0.0690 0.0000 0.0302 2 F :py -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183 3 F :py -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006 4 F :dyz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960 5 F :dyz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639 6 F :fxxy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779 7 F :fyyy -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779 8 F :fyzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332 Orbital 8 1 F :py 0.0406 2 F :py 3.1945 3 F :py -0.4163 4 F :dyz -0.1438 5 F :dyz 0.0690 6 F :fxxy -0.5301 7 F :fyyy -0.5301 8 F :fyzz -0.5562 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0084 0.0093 0.8178 2 F :dxy 0.7068 0.0037 -0.4013 3 F :fxyz -0.0049 0.7067 -0.0101 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0012 0.0011 0.0323 -0.0584 0.0000 -0.0937 2 F :s -0.0124 0.7179 -0.1333 -0.1220 -0.3948 -0.0000 -0.3834 3 F :s 0.0041 0.0042 -0.0089 -0.3378 -0.5656 -0.0000 -0.2503 4 F :s 0.0007 0.0006 -0.0569 1.2736 3.4583 0.0000 2.0448 5 F :pz -0.0010 0.0527 0.7214 -0.2012 0.0503 0.0000 -0.6442 6 F :pz 0.0001 -0.0009 -0.0445 -0.6454 0.7061 -0.0000 1.2701 7 F :pz 0.0006 -0.0079 0.1738 0.8449 -1.6570 -0.0000 -0.9984 8 F :dxx 0.0010 0.0010 -0.0017 -0.0361 -0.0414 -0.0018 -0.0177 9 F :dyy 0.0010 0.0010 -0.0017 -0.0361 -0.0414 0.0018 -0.0177 10 F :dzz 0.0008 -0.0001 -0.0003 -0.0320 -0.0556 0.0000 -0.0010 11 F :dxx 0.0018 0.0019 -0.0065 -0.2299 -0.4265 0.3567 -0.4490 12 F :dyy 0.0018 0.0019 -0.0065 -0.2299 -0.4265 -0.3567 -0.4490 13 F :dzz 0.0016 -0.0009 0.0005 -0.2553 -0.4307 0.0000 0.3101 14 F :fxxz 0.0001 -0.0002 0.0038 0.0440 -0.0419 0.0008 -0.0985 15 F :fyyz 0.0001 -0.0002 0.0038 0.0440 -0.0419 -0.0008 -0.0985 16 F :fzzz 0.0001 0.0002 0.0045 0.0447 -0.0482 -0.0000 -0.0839 Orbital 8 9 10 11 12 1 F :s -0.6059 0.1222 0.0000 0.1528 0.0000 2 F :s -2.7979 0.6818 0.0000 0.4423 0.0000 3 F :s 1.0455 -0.2632 -0.0000 -0.1793 -0.0000 4 F :s -1.6001 0.7670 -0.0000 -0.0939 0.0000 5 F :pz -0.6355 -2.4034 0.0000 0.2512 0.0000 6 F :pz 0.9712 3.8517 0.0000 0.5145 -0.0000 7 F :pz 0.4474 0.0335 0.0000 -0.1962 -0.0000 8 F :dxx 0.1405 -0.0194 0.0100 -0.0842 0.4103 9 F :dyy 0.1405 -0.0194 -0.0100 -0.0842 -0.4103 10 F :dzz 0.1343 -0.0453 -0.0000 0.0634 -0.0000 11 F :dxx 0.8935 -0.2234 -0.0025 -0.0197 -0.2082 12 F :dyy 0.8935 -0.2234 0.0025 -0.0197 0.2082 13 F :dzz 0.7785 -0.3821 0.0000 -0.0402 -0.0000 14 F :fxxz -0.0773 -0.2281 -0.3536 0.1286 0.0096 15 F :fyyz -0.0773 -0.2281 0.3536 0.1286 -0.0096 16 F :fzzz -0.0717 -0.2848 -0.0000 -0.2913 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815 2 F :px -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236 3 F :px -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332 4 F :dxz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734 5 F :dxz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365 6 F :fxxx 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111 7 F :fxyy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111 8 F :fxzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356 Orbital 8 1 F :px 0.0243 2 F :px -2.3347 3 F :px 0.2942 4 F :dxz -0.5968 5 F :dxz 0.3417 6 F :fxxx 0.4007 7 F :fxyy 0.4007 8 F :fxzz 0.3167 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815 2 F :py -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236 3 F :py -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332 4 F :dyz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734 5 F :dyz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365 6 F :fxxy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111 7 F :fyyy 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111 8 F :fyzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356 Orbital 8 1 F :py 0.0243 2 F :py -2.3347 3 F :py 0.2942 4 F :dyz -0.5968 5 F :dyz 0.3417 6 F :fxxy 0.4007 7 F :fyyy 0.4007 8 F :fyzz 0.3167 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0037 -0.0200 -0.8206 2 F :dxy 0.7134 0.0051 0.4163 3 F :fxyz 0.0016 0.7072 -0.0192 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:08:14 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.2791120569976044 Iter. 1: Coupled cluster CC2 energy : -199.2791008631027125 Iter. 2: Coupled cluster CC2 energy : -199.2902331510678096 Iter. 3: Coupled cluster CC2 energy : -199.2933649775524714 Iter. 4: Coupled cluster CC2 energy : -199.2933243927029423 Iter. 5: Coupled cluster CC2 energy : -199.2933130097640912 Iter. 6: Coupled cluster CC2 energy : -199.2933242246548957 Iter. 7: Coupled cluster CC2 energy : -199.2933255722816739 Iter. 8: Coupled cluster CC2 energy : -199.2933252700343587 Iter. 9: Coupled cluster CC2 energy : -199.2933252624213480 CC2 energy converged to within 0.10D-07 is -199.293325262421 Final 2-norm of the CC vector function: 1.57705363D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total MP2 energy: -199.2791120570 Total CC2 energy: -199.2933252624 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8920593705 24.2741702683 2 1.0301277906 28.0312030966 3 1.0395428378 28.2873995634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.401265891937669 @@ 1 2 -198.263197471775698 @@ 1 3 -198.253782424571824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8895 % Double Excitation Contribution : 19.1105 % ||T1||/||T2|| : 2.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.878764 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.226772 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.316911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.179877 Printed all double excitations greater than 0.087431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9886 % Double Excitation Contribution : 9.0114 % ||T1||/||T2|| : 3.1776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.911007 | | 1 1 | 2 3 | 28 | | -0.227458 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.060777 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.232342 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.079775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.190776 Printed all double excitations greater than 0.060038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7350 % Double Excitation Contribution : 12.2650 % ||T1||/||T2|| : 2.6746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.559490 | | 3 3 | 1 1 | 47 | | -0.559490 | | 6 6 | 1 1 | 82 | | 0.311859 | | 7 7 | 1 1 | 89 | | 0.311859 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.109290 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.109290 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.177064 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.177064 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.075967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.187334 Printed all double excitations greater than 0.070043 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8319501479 22.6385151179 2 0.9644007092 26.2426782307 3 1.0005144571 27.2253833010 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.461375114526277 @@ 1 2 -198.328924553209106 @@ 1 3 -198.292810805275536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3331 % Double Excitation Contribution (+/-): 0.2724 % / 1.3946 % ||T1||/||T2|| : 7.6805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.971843 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.070311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9306 % Double Excitation Contribution (+/-): 0.9101 % / 1.1593 % ||T1||/||T2|| : 6.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.654761 | | 3 3 | 1 1 | 47 | | 0.654741 | | 6 6 | 1 1 | 82 | | 0.202017 | | 7 7 | 1 1 | 89 | | 0.202007 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.055628 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.055626 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.063453 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.063450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197920 Printed all double excitations greater than 0.028771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 1.3181 % / 1.8925 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.691761 | | 3 3 | 1 1 | 47 | | -0.691738 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.069763 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.069758 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.076686 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.076679 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.036470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0873347498 2.3764994303 2 0.9069211025 24.6785785683 3 0.9447282413 25.7073631468 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.205990512671235 @@ 2 2 -198.386404159919607 @@ 2 3 -198.348597021166682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9112 % Double Excitation Contribution : 7.0888 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.959551 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.213833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3761 % Double Excitation Contribution : 12.6239 % ||T1||/||T2|| : 2.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.813174 | | 5 6 | 2 1 | 53 | | -0.454473 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.071368 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.165007 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.243937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186950 Printed all double excitations greater than 0.071060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6982 % Double Excitation Contribution : 5.3018 % ||T1||/||T2|| : 4.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.500866 | | 5 6 | 2 1 | 53 | | 0.831454 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.128817 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046051 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0510113070 1.3880882744 2 0.8885508704 24.1786991237 3 0.9176907340 24.9716351481 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.242313955400107 @@ 2 2 -198.404774392053724 @@ 2 3 -198.375634528448103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2309 % Double Excitation Contribution (+/-): 0.3256 % / 1.4435 % ||T1||/||T2|| : 7.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.984993 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089717 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5718 % Double Excitation Contribution (+/-): 1.3619 % / 2.0663 % ||T1||/||T2|| : 5.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.969272 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.097993 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.107021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1128 % Double Excitation Contribution (+/-): 1.5325 % / 2.3548 % ||T1||/||T2|| : 4.9725 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 | 53 | | 0.973437 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.049183 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095339 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.100508 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.058604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0873347498 2.3764994303 2 0.9069211025 24.6785785683 3 0.9447282413 25.7073631468 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.205990512671207 @@ 3 2 -198.386404159919607 @@ 3 3 -198.348597021166682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9112 % Double Excitation Contribution : 7.0888 % ||T1||/||T2|| : 3.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.959551 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.213833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192781 Printed all double excitations greater than 0.053249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3761 % Double Excitation Contribution : 12.6239 % ||T1||/||T2|| : 2.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.813174 | | 5 7 | 2 1 | 56 | | -0.454473 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.071368 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.165007 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.243937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186950 Printed all double excitations greater than 0.071060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6982 % Double Excitation Contribution : 5.3018 % ||T1||/||T2|| : 4.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.500866 | | 5 7 | 2 1 | 56 | | 0.831454 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.128817 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194626 Printed all double excitations greater than 0.046051 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0510113070 1.3880882744 2 0.8885508704 24.1786991237 3 0.9176907340 24.9716351481 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.242313955400107 @@ 3 2 -198.404774392053696 @@ 3 3 -198.375634528448074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2309 % Double Excitation Contribution (+/-): 0.3256 % / 1.4435 % ||T1||/||T2|| : 7.4517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.984993 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089717 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5718 % Double Excitation Contribution (+/-): 1.3619 % / 2.0663 % ||T1||/||T2|| : 5.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.969272 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.097993 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.107021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1128 % Double Excitation Contribution (+/-): 1.5325 % / 2.3548 % ||T1||/||T2|| : 4.9725 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 | 56 | | 0.973437 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.049183 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095339 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.100508 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.058604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0199375274 27.7539119279 2 1.0212577065 27.7898358280 3 1.1184010672 30.4332411413 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.273387735035612 @@ 4 2 -198.272067555956255 @@ 4 3 -198.174924195189220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7887 % Double Excitation Contribution : 9.2113 % ||T1||/||T2|| : 3.1395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.671097 | | 3 2 | 1 1 | 10 | | -0.671111 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.072821 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.072823 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.164995 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.164998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.190566 Printed all double excitations greater than 0.060700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2243 % Double Excitation Contribution : 9.7757 % ||T1||/||T2|| : 3.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.666358 | | 3 2 | 1 1 | 10 | | 0.666342 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.077666 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.077662 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.167237 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.167233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.189973 Printed all double excitations greater than 0.062532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4057 % Double Excitation Contribution : 6.5943 % ||T1||/||T2|| : 3.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.673370 | | 7 6 | 1 1 | 30 | | -0.673642 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.131945 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.131999 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.053673 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.053692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193293 Printed all double excitations greater than 0.051359 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0005134196 27.2253550678 2 1.0198448763 27.7513907648 3 1.0988691964 29.9017519009 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.292811842827206 @@ 4 2 -198.273480386075363 @@ 4 3 -198.194456065979267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 1.3180 % / 1.8925 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.691742 | | 3 2 | 1 1 | 10 | | 0.691755 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.069762 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.069760 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.076682 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.076684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8036 % Double Excitation Contribution (+/-): 1.7341 % / 2.4624 % ||T1||/||T2|| : 4.7780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.689340 | | 3 2 | 1 1 | 10 | | -0.689334 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.077522 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.077522 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.084778 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.084777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195759 Printed all double excitations greater than 0.040970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3471 % Double Excitation Contribution (+/-): 1.5384 % / 2.1145 % ||T1||/||T2|| : 5.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693238 | | 7 6 | 1 1 | 30 | | 0.693332 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.041280 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.041276 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.066943 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.072683 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.066951 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.072692 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.042717 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.042720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4723907048 12.8544049659 2 0.9679505367 26.3392739494 3 0.9894213206 26.9235237016 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.820934557608894 @@ 5 2 -198.325374725755836 @@ 5 3 -198.303903941775104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6784 % Double Excitation Contribution : 3.3216 % ||T1||/||T2|| : 5.3950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.935808 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.066719 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.057302 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.050603 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.044959 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.044959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0801 % Double Excitation Contribution : 7.9199 % ||T1||/||T2|| : 3.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.677825 | | 3 7 | 1 1 | 90 | | 0.677825 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.145347 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.145347 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.067103 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.067103 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068908 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8772 % Double Excitation Contribution : 13.1228 % ||T1||/||T2|| : 2.5730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.355134 | | 3 7 | 1 1 | 90 | | -0.355134 | | 5 1 | 1 2 | 15 | | 0.743401 | | 5 1 | 2 3 | 30 | | 0.226449 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.093168 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.093168 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.256243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.186416 Printed all double excitations greater than 0.072451 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1007241014 2.7408422214 2 0.9115937617 24.8057280928 3 0.9433298850 25.6693119363 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.192601161059116 @@ 5 2 -198.381731500730098 @@ 5 3 -198.349995377462704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5380 % Double Excitation Contribution (+/-): 0.1127 % / 0.3493 % ||T1||/||T2|| : 14.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989696 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.015301 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.020404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8675 % Double Excitation Contribution (+/-): 0.8554 % / 1.2772 % ||T1||/||T2|| : 6.7744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.626139 | | 3 7 | 1 1 | 90 | | -0.626139 | | 5 1 | 1 2 | 15 | | -0.371847 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.059583 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.059583 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.051366 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.051366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197856 Printed all double excitations greater than 0.029206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0772 % Double Excitation Contribution (+/-): 0.4206 % / 1.5022 % ||T1||/||T2|| : 7.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.263682 | | 3 7 | 1 1 | 90 | | 0.263682 | | 5 1 | 1 2 | 15 | | -0.902475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.069346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198068 Printed all double excitations greater than 0.027733 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459753173 3.9721904441 2 0.8557244148 23.2854458282 3 0.9901871922 26.9443641258 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.147349945127132 @@ 6 2 -198.437600847648270 @@ 6 3 -198.303138070257063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4627 % Double Excitation Contribution : 8.5373 % ||T1||/||T2|| : 3.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.952331 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.241393 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2237 % Double Excitation Contribution : 8.7763 % ||T1||/||T2|| : 3.2240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.948400 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.207352 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.062165 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.097076 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191022 Printed all double excitations greater than 0.059250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9281 % Double Excitation Contribution : 9.0719 % ||T1||/||T2|| : 3.1659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.942162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.074439 | | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.076028 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.210198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060239 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190399370 3.2392414623 2 0.8366963363 22.7676654747 3 0.9740504518 26.5052610836 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.174285325410750 @@ 6 2 -198.456628926098659 @@ 6 3 -198.319274810630930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0194 % Double Excitation Contribution (+/-): 0.3086 % / 1.6720 % ||T1||/||T2|| : 7.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.984288 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.100205 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7647 % Double Excitation Contribution (+/-): 1.2833 % / 1.9520 % ||T1||/||T2|| : 5.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.975744 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.099002 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.035986 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.037413 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.091290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9533 % Double Excitation Contribution (+/-): 1.5696 % / 2.4771 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.972768 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.050660 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.101865 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.108251 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040233 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1459753173 3.9721904441 2 0.8557244148 23.2854458282 3 0.9901871922 26.9443641258 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.147349945127104 @@ 7 2 -198.437600847648241 @@ 7 3 -198.303138070257063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4627 % Double Excitation Contribution : 8.5373 % ||T1||/||T2|| : 3.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.952331 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.241393 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2237 % Double Excitation Contribution : 8.7763 % ||T1||/||T2|| : 3.2240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.948400 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.207352 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.062165 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.097076 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.191022 Printed all double excitations greater than 0.059250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9281 % Double Excitation Contribution : 9.0719 % ||T1||/||T2|| : 3.1659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.942162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.074439 | | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.076028 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.210198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.190712 Printed all double excitations greater than 0.060239 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1190399370 3.2392414623 2 0.8366963363 22.7676654747 3 0.9740504518 26.5052610836 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.174285325410722 @@ 7 2 -198.456628926098659 @@ 7 3 -198.319274810630930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0194 % Double Excitation Contribution (+/-): 0.3086 % / 1.6720 % ||T1||/||T2|| : 7.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.984288 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.100205 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7647 % Double Excitation Contribution (+/-): 1.2833 % / 1.9520 % ||T1||/||T2|| : 5.4690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.975744 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.099002 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.035986 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.037413 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.091290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9533 % Double Excitation Contribution (+/-): 1.5696 % / 2.4771 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.972768 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.050660 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.101865 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.108251 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040233 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9668472891 26.3092530555 2 0.9679501465 26.3392633330 3 1.1712188776 31.8704868717 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.326477973341156 @@ 8 2 -198.325375115901693 @@ 8 3 -198.122106384846290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3162 % Double Excitation Contribution : 7.6838 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.678655 | | 3 6 | 1 1 | 30 | | -0.678964 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144543 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144474 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.065645 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.065614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 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 : 26.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0800 % Double Excitation Contribution : 7.9200 % ||T1||/||T2|| : 3.4097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.677957 | | 3 6 | 1 1 | 30 | | 0.677692 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.145321 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.145375 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.067091 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.067119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7253 % Double Excitation Contribution : 8.2747 % ||T1||/||T2|| : 3.3294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.674351 | | 7 2 | 1 1 | 10 | | -0.671553 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.063414 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.063671 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.152225 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.152864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057532 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 37 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9477171674 25.7886959631 2 0.9672901191 26.3213030739 3 1.1527376004 31.3675857385 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.345608095070958 @@ 8 2 -198.326035143299833 @@ 8 3 -198.140587661993095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0677 % Double Excitation Contribution (+/-): 1.2020 % / 1.7303 % ||T1||/||T2|| : 5.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694298 | | 3 6 | 1 1 | 30 | | 0.694310 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.069800 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.069799 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.064172 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.064171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197046 Printed all double excitations greater than 0.034248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5816 % Double Excitation Contribution (+/-): 1.4032 % / 2.0152 % ||T1||/||T2|| : 5.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694340 | | 3 6 | 1 1 | 30 | | -0.694305 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.073930 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.073933 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.068109 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.068112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0156 % Double Excitation Contribution (+/-): 1.6544 % / 2.3300 % ||T1||/||T2|| : 4.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | 0.691995 | | 7 2 | 1 1 | 10 | | 0.692024 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.073081 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.080144 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.073075 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.080138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039922 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2933252624213480 Iter. 1: Coupled cluster CCSD energy : -199.2609283060781422 Iter. 2: Coupled cluster CCSD energy : -199.2723390962101746 Iter. 3: Coupled cluster CCSD energy : -199.2814498239113163 Iter. 4: Coupled cluster CCSD energy : -199.2823763100091981 Iter. 5: Coupled cluster CCSD energy : -199.2825803480455420 Iter. 6: Coupled cluster CCSD energy : -199.2826021796656732 Iter. 7: Coupled cluster CCSD energy : -199.2825948445517383 Iter. 8: Coupled cluster CCSD energy : -199.2825711913272357 Iter. 9: Coupled cluster CCSD energy : -199.2825685369029145 Iter. 10: Coupled cluster CCSD energy : -199.2825678706474548 Iter. 11: Coupled cluster CCSD energy : -199.2825673055240543 Iter. 12: Coupled cluster CCSD energy : -199.2825673886034394 Iter. 13: Coupled cluster CCSD energy : -199.2825673616580389 Iter. 14: Coupled cluster CCSD energy : -199.2825673430105553 Iter. 15: Coupled cluster CCSD energy : -199.2825673715441042 Iter. 16: Coupled cluster CCSD energy : -199.2825673848222152 Iter. 17: Coupled cluster CCSD energy : -199.2825673835717453 CCSD energy converged to within 0.10D-07 is -199.282567383572 Final 2-norm of the CC vector function: 1.89848077D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2933252624 Total CCSD energy: -199.2825673836 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2904173267 7.9026574572 2 0.6583351347 17.9142102891 3 0.8284474432 22.5432016734 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.992150056904251 @@ 1 2 -198.624232248875074 @@ 1 3 -198.454119940419616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1200 % Double Excitation Contribution : 99.8800 % ||T1||/||T2|| : 0.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.012989 | | 3 3 | 1 1 | 47 | | 0.012989 | | 5 5 | 1 2 | 68 | | 0.017704 | | 6 6 | 1 1 | 82 | | -0.014808 | | 7 7 | 1 1 | 89 | | -0.014808 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.550994 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.550994 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.423304 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.423304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.006928 Printed all double excitations greater than 0.199880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6203 % Double Excitation Contribution : 83.3797 % ||T1||/||T2|| : 0.4465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.167243 | | 1 1 | 3 3 | 29 | | -0.102229 | | 5 5 | 1 2 | 68 | | -0.346945 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.847170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.081536 Printed all double excitations greater than 0.182625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9985 % Double Excitation Contribution : 95.0015 % ||T1||/||T2|| : 0.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.070226 | | 1 1 | 2 3 | 28 | | -0.069339 | | 2 2 | 1 1 | 40 | | -0.052553 | | 3 3 | 1 1 | 47 | | -0.052553 | | 5 5 | 1 2 | 68 | | 0.181015 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.361597 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.361597 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.302878 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.469591 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.469591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9178 Printed all single excitations greater than 0.044715 Printed all double excitations greater than 0.194937 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8190481907 22.2874350025 2 0.9694551444 26.3802164073 3 1.0143370830 27.6015160842 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.463519192913395 @@ 1 2 -198.313112239218043 @@ 1 3 -198.268230300563090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2822 % Double Excitation Contribution (+/-): 0.1659 % / 2.5519 % ||T1||/||T2|| : 5.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.966487 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.113344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4123 % Double Excitation Contribution (+/-): 0.3502 % / 1.2375 % ||T1||/||T2|| : 7.8731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.225094 | | 2 2 | 1 1 | 40 | | 0.591716 | | 3 3 | 1 1 | 47 | | 0.591716 | | 6 6 | 1 1 | 82 | | 0.320793 | | 7 7 | 1 1 | 89 | | 0.320793 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026791 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.038047 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026791 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.038047 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.047200 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.047200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0728 % Double Excitation Contribution (+/-): 0.2337 % / 1.6934 % ||T1||/||T2|| : 7.1337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.960341 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.085998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198063 Printed all double excitations greater than 0.027764 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0769645978 2.0943132400 2 0.6624444360 18.0260300662 3 0.9484437631 25.8084676382 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.205602785817945 @@ 2 2 -198.620122947553739 @@ 2 3 -198.334123620510752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2041 % Double Excitation Contribution : 12.7959 % ||T1||/||T2|| : 2.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.929359 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.324920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.186766 Printed all double excitations greater than 0.071543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0174 % Double Excitation Contribution : 87.9826 % ||T1||/||T2|| : 0.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.110918 | | 5 6 | 1 1 | 52 | | 0.314131 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.899600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.069332 Printed all double excitations greater than 0.187598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1082 % Double Excitation Contribution : 5.8918 % ||T1||/||T2|| : 3.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.808263 | | 5 6 | 2 1 | 53 | | 0.533996 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.061049 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.120413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048546 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0460362409 1.2527098374 2 0.5926905228 16.1279295342 3 0.9011611661 24.5218427264 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.236531142718491 @@ 2 2 -198.689876860746665 @@ 2 3 -198.381406217450376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3688 % Double Excitation Contribution (+/-): 0.1518 % / 2.4793 % ||T1||/||T2|| : 6.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.980118 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.135241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1886 % Double Excitation Contribution (+/-): 2.3091 % / 72.5023 % ||T1||/||T2|| : 0.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.202216 | | 5 6 | 1 1 | 52 | | 0.430138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.819832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.100377 Printed all double excitations greater than 0.172987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.2788 % / 1.7750 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.788362 | | 5 6 | 2 1 | 53 | | 0.589201 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.029660 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.062150 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.043456 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.053156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0769645978 2.0943132400 2 0.6624444360 18.0260300662 3 0.9484437631 25.8084676382 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.205602785817945 @@ 3 2 -198.620122947553710 @@ 3 3 -198.334123620510752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2041 % Double Excitation Contribution : 12.7959 % ||T1||/||T2|| : 2.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.929359 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.324920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.186766 Printed all double excitations greater than 0.071543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0174 % Double Excitation Contribution : 87.9826 % ||T1||/||T2|| : 0.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.110918 | | 5 7 | 1 1 | 55 | | 0.314131 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.899600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.069332 Printed all double excitations greater than 0.187598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1082 % Double Excitation Contribution : 5.8918 % ||T1||/||T2|| : 3.9966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.808263 | | 5 7 | 2 1 | 56 | | 0.533996 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.061049 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.120413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194019 Printed all double excitations greater than 0.048546 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0460362409 1.2527098374 2 0.5926905228 16.1279295342 3 0.9011611661 24.5218427264 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.236531142718519 @@ 3 2 -198.689876860746665 @@ 3 3 -198.381406217450376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3688 % Double Excitation Contribution (+/-): 0.1518 % / 2.4793 % ||T1||/||T2|| : 6.0833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.980118 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.135241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1886 % Double Excitation Contribution (+/-): 2.3091 % / 72.5023 % ||T1||/||T2|| : 0.5803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.202216 | | 5 7 | 1 1 | 55 | | 0.430138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.819832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.100377 Printed all double excitations greater than 0.172987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9462 % Double Excitation Contribution (+/-): 0.2788 % / 1.7750 % ||T1||/||T2|| : 6.9058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.788362 | | 5 7 | 2 1 | 56 | | 0.589201 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.029660 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.062150 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.043456 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.053156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876605943 7.8276429530 2 0.7775296930 21.1576592101 3 1.0517724484 28.6201841941 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.994906789293339 @@ 4 2 -198.505037690601426 @@ 4 3 -198.230794935199157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.009136 | | 3 2 | 1 1 | 10 | | -0.009136 | | 6 7 | 1 1 | 37 | | 0.010386 | | 7 6 | 1 1 | 30 | | 0.010386 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.794277 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.592688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004166 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3129 % Double Excitation Contribution : 99.6871 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.032323 | | 3 2 | 1 1 | 10 | | -0.032323 | | 6 7 | 1 1 | 37 | | -0.021496 | | 7 6 | 1 1 | 30 | | -0.021496 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.569133 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.771385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.011187 Printed all double excitations greater than 0.199687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6577 % Double Excitation Contribution : 6.3423 % ||T1||/||T2|| : 3.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.652007 | | 3 2 | 1 1 | 10 | | -0.652005 | | 6 7 | 1 1 | 37 | | 0.205837 | | 7 6 | 1 1 | 30 | | -0.205836 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.066067 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.066067 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.123925 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.123924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193554 Printed all double excitations greater than 0.050368 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2836081271 7.7173697106 2 0.6943941829 18.8954269042 3 1.0189353681 27.7266417865 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.998959256507931 @@ 4 2 -198.588173200667484 @@ 4 3 -198.263632015471444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1669 % Double Excitation Contribution (+/-): 0.0636 % / 99.7695 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.016750 | | 3 2 | 1 1 | 10 | | 0.016750 | | 6 7 | 1 1 | 37 | | 0.021197 | | 7 6 | 1 1 | 30 | | -0.021197 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.812444 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.565448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.008171 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8668 % Double Excitation Contribution (+/-): 0.0937 % / 99.0395 % ||T1||/||T2|| : 0.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.054064 | | 3 2 | 1 1 | 10 | | 0.054064 | | 6 7 | 1 1 | 37 | | -0.034609 | | 7 6 | 1 1 | 30 | | 0.034609 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.540093 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.788646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.018620 Printed all double excitations greater than 0.199131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1647 % Double Excitation Contribution (+/-): 0.2738 % / 1.5615 % ||T1||/||T2|| : 7.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.643351 | | 3 2 | 1 1 | 10 | | 0.643351 | | 6 7 | 1 1 | 37 | | 0.274985 | | 7 6 | 1 1 | 30 | | 0.274985 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027341 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.039574 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027341 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.039574 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.057649 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.057649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027095 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4712573493 12.8235647923 2 0.7665718152 20.8594801875 3 0.8026679315 21.8417054779 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.811310034320030 @@ 5 2 -198.515995568387041 @@ 5 3 -198.479899452040485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1959 % Double Excitation Contribution : 6.8041 % ||T1||/||T2|| : 3.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.915107 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.053820 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.105673 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.090254 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.105408 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.105408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.193076 Printed all double excitations greater than 0.052169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3570 % Double Excitation Contribution : 99.6430 % ||T1||/||T2|| : 0.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.036138 | | 3 7 | 1 1 | 90 | | -0.036138 | | 6 2 | 1 1 | 43 | | 0.020525 | | 7 3 | 1 1 | 50 | | -0.020525 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.677282 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.677282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.011950 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2116 % Double Excitation Contribution : 91.7884 % ||T1||/||T2|| : 0.2991 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 | | 0.265005 | | 5 1 | 1 3 | 29 | | 0.098725 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.635226 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.635226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.057312 Printed all double excitations greater than 0.191612 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0821775704 2.2361654406 2 0.2985699317 8.1245011241 3 0.9116597873 24.8075247423 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.200389813209370 @@ 5 2 -198.983997451907555 @@ 5 3 -198.370907596225067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5225 % Double Excitation Contribution (+/-): 0.1020 % / 0.3755 % ||T1||/||T2|| : 14.4372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989495 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003417 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008756 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008068 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012272 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006125 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003286 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004762 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008106 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008106 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003361 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003583 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010091 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008099 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003645 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005138 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005138 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007051 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004487 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003407 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003407 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010771 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002933 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002933 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011708 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004136 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003207 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003207 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003142 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004076 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003400 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003314 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002907 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004004 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004132 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005164 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003118 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003679 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003193 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004101 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007319 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004101 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007319 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002907 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004004 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003575 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004132 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005164 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003118 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003679 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003193 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004408 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011530 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003180 | | 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | 0.002840 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006072 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004699 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006354 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002956 | | 1 2 5 2 | 11 5 2 1 | 80 44 | (-) 4208 | -0.002840 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003080 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003374 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006072 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004699 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006354 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003080 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003374 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002956 | | 1 3 5 3 | 4 5 2 1 | 73 51 | (-) 4873 | -0.002840 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005305 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003157 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003457 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002838 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.002774 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003349 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005839 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007869 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003575 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003172 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003858 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005038 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003161 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003981 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004503 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007249 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005839 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007869 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003858 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005038 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003161 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003981 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003575 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003172 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004503 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007249 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003234 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003234 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002949 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007249 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003221 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003187 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003187 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004337 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003870 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008003 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003282 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.003953 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003432 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003657 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004489 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003085 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003780 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003420 | | 6 5 1 6 | 2 5 3 1 | 16 56 | (-) 12876 | 0.002765 | | 2 5 5 6 | 7 3 2 1 | 52 54 | (-) 12776 | -0.002780 | | 6 8 1 7 | 2 1 3 1 | 16 66 | (-) 13556 | -0.002765 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003234 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003234 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003187 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002949 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007249 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003221 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003187 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004337 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003870 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008003 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003282 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.003953 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003432 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003657 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004489 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003085 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003780 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003420 | | 7 8 1 6 | 2 2 3 1 | 16 53 | (-) 17296 | -0.002765 | | 7 5 1 7 | 2 5 3 1 | 16 59 | (-) 17704 | -0.002765 | | 4 5 6 7 | 3 3 1 1 | 55 57 | (-) 17607 | -0.002780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.002764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2815 % Double Excitation Contribution (+/-): 0.0617 % / 99.6568 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.023888 | | 3 7 | 1 1 | 90 | | 0.023888 | | 5 1 | 1 2 | 15 | | 0.012604 | | 5 1 | 1 3 | 29 | | 0.027271 | | 6 2 | 1 1 | 43 | | -0.016481 | | 7 3 | 1 1 | 50 | | -0.016481 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700126 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.010611 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9991 % Double Excitation Contribution (+/-): 0.2086 % / 2.7922 % ||T1||/||T2|| : 5.6854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.348502 | | 3 7 | 1 1 | 90 | | -0.348502 | | 5 1 | 1 2 | 15 | | -0.814875 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.119890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.196976 Printed all double excitations greater than 0.034646 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1221552651 3.3240138512 2 0.6157019409 16.7541020738 3 0.8930969582 24.3024044670 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.160412118496765 @@ 6 2 -198.666865442630979 @@ 6 3 -198.389470425348122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3817 % Double Excitation Contribution : 18.6183 % ||T1||/||T2|| : 2.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.898032 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.403269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.180424 Printed all double excitations greater than 0.086298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3049 % Double Excitation Contribution : 81.6951 % ||T1||/||T2|| : 0.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.115289 | | 5 2 | 1 1 | 22 | | 0.401336 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.864930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.085569 Printed all double excitations greater than 0.180771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4204 % Double Excitation Contribution : 6.5796 % ||T1||/||T2|| : 3.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.948741 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.152566 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.053567 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051335 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.061792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193308 Printed all double excitations greater than 0.051302 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1072478503 2.9183624602 2 0.5359748899 14.5846186548 3 0.8641777845 23.5154737201 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.175319533270823 @@ 6 2 -198.746592493713734 @@ 6 3 -198.418389599058742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1715 % Double Excitation Contribution (+/-): 0.1242 % / 3.7042 % ||T1||/||T2|| : 5.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.974555 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.175462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3305 % Double Excitation Contribution (+/-): 1.6458 % / 62.0237 % ||T1||/||T2|| : 0.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.205631 | | 5 2 | 1 1 | 22 | | 0.544896 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.755223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.120550 Printed all double excitations greater than 0.159586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9803 % Double Excitation Contribution (+/-): 0.4074 % / 1.6123 % ||T1||/||T2|| : 6.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.947670 | | 5 2 | 2 1 | 23 | | 0.266183 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.072086 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030226 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.044860 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.042522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028423 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1221552651 3.3240138512 2 0.6157019409 16.7541020738 3 0.8930969582 24.3024044670 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.160412118496765 @@ 7 2 -198.666865442630979 @@ 7 3 -198.389470425348122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3817 % Double Excitation Contribution : 18.6183 % ||T1||/||T2|| : 2.0907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.898032 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.403269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.180424 Printed all double excitations greater than 0.086298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3049 % Double Excitation Contribution : 81.6951 % ||T1||/||T2|| : 0.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.115289 | | 5 3 | 1 1 | 25 | | 0.401336 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.864930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.085569 Printed all double excitations greater than 0.180771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4204 % Double Excitation Contribution : 6.5796 % ||T1||/||T2|| : 3.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.948741 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.152566 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.053567 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051335 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.061792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193308 Printed all double excitations greater than 0.051302 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1072478503 2.9183624602 2 0.5359748899 14.5846186548 3 0.8641777845 23.5154737201 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.175319533270795 @@ 7 2 -198.746592493713763 @@ 7 3 -198.418389599058742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1715 % Double Excitation Contribution (+/-): 0.1242 % / 3.7042 % ||T1||/||T2|| : 5.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.974555 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.175462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3305 % Double Excitation Contribution (+/-): 1.6458 % / 62.0237 % ||T1||/||T2|| : 0.7554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.205631 | | 5 3 | 1 1 | 25 | | 0.544896 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.755223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.120550 Printed all double excitations greater than 0.159586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9803 % Double Excitation Contribution (+/-): 0.4074 % / 1.6123 % ||T1||/||T2|| : 6.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.947670 | | 5 3 | 2 1 | 26 | | 0.266183 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.072086 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030226 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.044860 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.042522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028423 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2957797249 8.0485757368 2 0.7665718152 20.8594801891 3 0.9990778024 27.1862899360 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.986787658632664 @@ 8 2 -198.515995568327440 @@ 8 3 -198.283489581199518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0478 % Double Excitation Contribution : 99.9522 % ||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 7 | 1 1 | 37 | | -0.011987 | | 3 6 | 1 1 | 30 | | 0.011987 | | 6 3 | 1 1 | 17 | | 0.008315 | | 7 2 | 1 1 | 10 | | -0.008315 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701184 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004371 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3570 % Double Excitation Contribution : 99.6430 % ||T1||/||T2|| : 0.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.036138 | | 3 6 | 1 1 | 30 | | -0.036138 | | 6 3 | 1 1 | 17 | | -0.020525 | | 7 2 | 1 1 | 10 | | -0.020525 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677282 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.011950 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4779 % Double Excitation Contribution : 5.5221 % ||T1||/||T2|| : 4.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.677005 | | 3 6 | 1 1 | 30 | | -0.677008 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.112542 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.112542 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.047207 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.047208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046998 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2974315372 8.0935238346 2 0.6807643806 18.5245411176 3 0.9724711613 26.4622864045 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.985135846383628 @@ 8 2 -198.601803002947520 @@ 8 3 -198.310096222226917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1892 % Double Excitation Contribution (+/-): 0.0620 % / 99.7488 % ||T1||/||T2|| : 0.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.023815 | | 3 6 | 1 1 | 30 | | -0.023815 | | 6 3 | 1 1 | 17 | | 0.016480 | | 7 2 | 1 1 | 10 | | 0.016480 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700491 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.008700 Printed all double excitations greater than 0.199811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9013 % Double Excitation Contribution (+/-): 0.0958 % / 99.0028 % ||T1||/||T2|| : 0.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.055638 | | 3 6 | 1 1 | 30 | | 0.055638 | | 6 3 | 1 1 | 17 | | -0.034625 | | 7 2 | 1 1 | 10 | | 0.034625 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.675164 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.675164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.018988 Printed all double excitations greater than 0.199097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3073 % Double Excitation Contribution (+/-): 0.3452 % / 1.3475 % ||T1||/||T2|| : 7.6208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.680638 | | 3 6 | 1 1 | 30 | | 0.680638 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.055057 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.055057 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032013 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.027223 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032013 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.027223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198300 Printed all double excitations greater than 0.026021 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -199.2825673835717453 Iter. 1: Coupled cluster CC3 energy : -199.3098651533040595 Iter. 2: Coupled cluster CC3 energy : -199.3068678721049878 Iter. 3: Coupled cluster CC3 energy : -199.3105303202057144 Iter. 4: Coupled cluster CC3 energy : -199.3109010458101693 Iter. 5: Coupled cluster CC3 energy : -199.3108245898540929 Iter. 6: Coupled cluster CC3 energy : -199.3108810167449576 Iter. 7: Coupled cluster CC3 energy : -199.3108587555757936 Iter. 8: Coupled cluster CC3 energy : -199.3108593312665562 Iter. 9: Coupled cluster CC3 energy : -199.3108614571692101 Iter. 10: Coupled cluster CC3 energy : -199.3108603189429004 Iter. 11: Coupled cluster CC3 energy : -199.3108614232282605 Iter. 12: Coupled cluster CC3 energy : -199.3108615075502428 Iter. 13: Coupled cluster CC3 energy : -199.3108616864547287 Iter. 14: Coupled cluster CC3 energy : -199.3108613364688892 Iter. 15: Coupled cluster CC3 energy : -199.3108614390043272 Iter. 16: Coupled cluster CC3 energy : -199.3108615095601408 Iter. 17: Coupled cluster CC3 energy : -199.3108615377728086 Iter. 18: Coupled cluster CC3 energy : -199.3108615370567520 CC3 energy converged to within 0.10D-07 is -199.310861537057 Final 2-norm of the CC vector function: 5.11382402D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2825673836 Total CC3 energy: -199.3108615371 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1465620081 3.9881551135 2 0.5240872551 14.2611396573 3 0.6387391296 17.3809758648 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.164299528939011 @@ 1 2 -198.786774281984776 @@ 1 3 -198.672122407481226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0735 % Double Excitation Contribution : 99.9265 % ||T1||/||T2|| : 0.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009367 | | 3 3 | 1 1 | 47 | | 0.009367 | | 5 5 | 1 2 | 68 | | 0.014037 | | 6 6 | 1 1 | 82 | | -0.011389 | | 7 7 | 1 1 | 89 | | -0.011389 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.560208 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.560208 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.410763 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.005420 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8158 % Double Excitation Contribution : 92.1842 % ||T1||/||T2|| : 0.2912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.115309 | | 1 1 | 3 3 | 29 | | -0.075477 | | 5 5 | 1 2 | 68 | | -0.233809 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.216286 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.216284 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.738442 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.326297 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.326297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.055914 Printed all double excitations greater than 0.192025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5540 % Double Excitation Contribution : 97.4460 % ||T1||/||T2|| : 0.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.044766 | | 1 1 | 2 3 | 28 | | -0.106795 | | 1 1 | 3 3 | 29 | | -0.062706 | | 5 5 | 1 2 | 68 | | -0.080388 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.305985 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.305979 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.620199 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.392695 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.392699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.031963 Printed all double excitations greater than 0.197429 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= 0.638739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147141 4.003899 2 0.151960 4.135051 3 0.532370 14.486533 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= 0.532370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150066 4.083501 2 0.154791 4.212070 3 0.536466 14.597981 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= 0.536466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149958 4.080552 2 0.154685 4.209200 3 0.536314 14.593834 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= 0.536314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149962 4.080662 2 0.154689 4.209306 3 0.536318 14.593964 Converged root to diff. -0.000005 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.774543211418461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0528 % Double Excitation Contribution : 99.9472 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009331 | | 3 3 | 1 1 | 47 | | 0.009331 | | 6 6 | 1 1 | 82 | | 0.011426 | | 7 7 | 1 1 | 89 | | -0.011426 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.572254 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.572254 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.394202 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.394202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.004597 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0758 % Double Excitation Contribution : 99.9242 % ||T1||/||T2|| : 0.0275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009658 | | 3 3 | 1 1 | 47 | | 0.009658 | | 5 5 | 1 2 | 68 | | 0.014054 | | 6 6 | 1 1 | 82 | | -0.011640 | | 7 7 | 1 1 | 89 | | -0.011640 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.558631 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.558631 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.412706 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.412706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.005505 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4516 % Double Excitation Contribution : 91.5484 % ||T1||/||T2|| : 0.3038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.122021 | | 1 1 | 3 3 | 29 | | -0.079007 | | 5 5 | 1 2 | 68 | | -0.242189 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.198871 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.198870 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.764444 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.300988 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.300987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.058143 Printed all double excitations greater than 0.191362 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= 0.154689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159426 4.338189 2 0.163885 4.459540 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= 0.163885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159214 4.332436 2 0.163680 4.453957 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= 0.163680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159219 4.332563 2 0.163684 4.454080 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.147177088867181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0552 % Double Excitation Contribution : 99.9448 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009623 | | 3 3 | 1 1 | 47 | | 0.009623 | | 6 6 | 1 1 | 82 | | 0.011693 | | 7 7 | 1 1 | 89 | | -0.011693 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.569746 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.569746 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397575 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.397575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.004699 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0783 % Double Excitation Contribution : 99.9217 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.009950 | | 3 3 | 1 1 | 47 | | 0.009950 | | 5 5 | 1 2 | 68 | | 0.014128 | | 6 6 | 1 1 | 82 | | -0.011889 | | 7 7 | 1 1 | 89 | | -0.011889 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.557169 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.557169 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.414483 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.414483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.005596 Printed all double excitations greater than 0.199922 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159321 4.335343 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159319 4.335280 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.151542905903796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0552 % Double Excitation Contribution : 99.9448 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009628 | | 3 3 | 1 1 | 47 | | 0.009628 | | 6 6 | 1 1 | 82 | | 0.011699 | | 7 7 | 1 1 | 89 | | -0.011699 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.569742 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.569742 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397580 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.397580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.004701 Printed all double excitations greater than 0.199945 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.014337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8149587083 22.1761545273 2 0.9646705761 26.2500216834 3 0.9871996102 26.8630678851 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.495902828738821 @@ 1 2 -198.346190960915777 @@ 1 3 -198.323661926857255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9697 % Double Excitation Contribution (+/-): 0.2060 % / 3.8243 % ||T1||/||T2|| : 4.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.961136 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.147383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7701 % Double Excitation Contribution (+/-): 0.4822 % / 2.7477 % ||T1||/||T2|| : 5.4737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.222435 | | 2 2 | 1 1 | 40 | | 0.589556 | | 3 3 | 1 1 | 47 | | 0.589556 | | 6 6 | 1 1 | 82 | | 0.314872 | | 7 7 | 1 1 | 89 | | 0.314872 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.074562 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.074562 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059025 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059025 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038358 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1266 % Double Excitation Contribution (+/-): 31.4079 % / 61.4655 % ||T1||/||T2|| : 0.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.254461 | | 5 5 | 1 2 | 68 | | 0.067523 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.389812 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.346374 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.389814 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.346375 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386117 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.053391 Printed all double excitations greater than 0.192742 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= 0.987200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815100 22.179991 2 0.964727 26.251551 3 0.988116 26.888013 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= 0.988116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815098 22.179956 2 0.964728 26.251585 3 0.988087 26.887216 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.322774515994041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9802 % Double Excitation Contribution (+/-): 0.2055 % / 3.8142 % ||T1||/||T2|| : 4.8864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.961159 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.147181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195939 Printed all double excitations greater than 0.040099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7916 % Double Excitation Contribution (+/-): 0.4806 % / 2.7278 % ||T1||/||T2|| : 5.4926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.221903 | | 2 2 | 1 1 | 40 | | 0.589691 | | 3 3 | 1 1 | 47 | | 0.589691 | | 6 6 | 1 1 | 82 | | 0.314960 | | 7 7 | 1 1 | 89 | | 0.314960 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.074223 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.074223 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058867 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058867 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038233 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196765 Printed all double excitations greater than 0.035824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4751 % Double Excitation Contribution (+/-): 31.2037 % / 61.3212 % ||T1||/||T2|| : 0.2842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.261438 | | 5 5 | 1 2 | 68 | | 0.065978 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.388513 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.345777 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.388515 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.345778 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385945 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.054681 Printed all double excitations greater than 0.192380 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= 0.964728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815217 22.183189 2 0.964775 26.252863 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.346086535789851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9892 % Double Excitation Contribution (+/-): 0.2052 % / 3.8056 % ||T1||/||T2|| : 4.8921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.961183 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.146990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8116 % Double Excitation Contribution (+/-): 0.4781 % / 2.7103 % ||T1||/||T2|| : 5.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.221555 | | 2 2 | 1 1 | 40 | | 0.589796 | | 3 3 | 1 1 | 47 | | 0.589796 | | 6 6 | 1 1 | 82 | | 0.315025 | | 7 7 | 1 1 | 89 | | 0.315025 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.073894 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.073894 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058768 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058768 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038097 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035712 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.815217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815947 22.203038 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.815947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.815946 22.203015 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 -198.494915737158749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0438 % Double Excitation Contribution (+/-): 0.2028 % / 3.7534 % ||T1||/||T2|| : 4.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.961306 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.145878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.948444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0659553136 1.7947353804 2 0.5225037148 14.2180493340 3 0.9406886222 25.5974395213 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.244906223409060 @@ 2 2 -198.788357822276083 @@ 2 3 -198.370172914833233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5140 % Double Excitation Contribution : 20.4860 % ||T1||/||T2|| : 1.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.887443 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.424541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178341 Printed all double excitations greater than 0.090523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5158 % Double Excitation Contribution : 83.4842 % ||T1||/||T2|| : 0.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.088521 | | 5 6 | 1 1 | 52 | | 0.389744 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.081279 Printed all double excitations greater than 0.182739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1636 % Double Excitation Contribution : 18.8364 % ||T1||/||T2|| : 2.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.819358 | | 5 6 | 2 1 | 53 | | 0.368963 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.219162 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.130983 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.179772 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.211752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.180182 Printed all double excitations greater than 0.086802 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= 0.940689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066003 1.796035 2 0.522803 14.226204 3 0.940720 25.598298 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.370141378372068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5320 % Double Excitation Contribution : 20.4680 % ||T1||/||T2|| : 1.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.887544 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.424335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178361 Printed all double excitations greater than 0.090483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5092 % Double Excitation Contribution : 83.4908 % ||T1||/||T2|| : 0.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.088574 | | 5 6 | 1 1 | 52 | | 0.389639 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.081263 Printed all double excitations greater than 0.182747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2630 % Double Excitation Contribution : 18.7370 % ||T1||/||T2|| : 2.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.819653 | | 5 6 | 2 1 | 53 | | 0.369672 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.218109 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.130742 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.178965 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.211406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.180292 Printed all double excitations greater than 0.086572 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= 0.522803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068371 1.860471 2 0.536862 14.608757 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= 0.536862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068297 1.858453 2 0.536445 14.597421 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= 0.536445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068299 1.858510 2 0.536458 14.597766 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 -198.774403473168292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3330 % Double Excitation Contribution : 19.6670 % ||T1||/||T2|| : 2.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.892032 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.415101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179257 Printed all double excitations greater than 0.088695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1846 % Double Excitation Contribution : 83.8154 % ||T1||/||T2|| : 0.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.090878 | | 5 6 | 1 1 | 52 | | 0.384494 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.080460 Printed all double excitations greater than 0.183101 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070540 1.919485 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070530 1.919226 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.240331292497700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0299 % Double Excitation Contribution : 18.9701 % ||T1||/||T2|| : 2.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.895917 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.406893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180033 Printed all double excitations greater than 0.087109 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.901161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0425386519 1.1575355999 2 0.4462677776 12.1435639568 3 0.8919400661 24.2709238301 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.268322885182300 @@ 2 2 -198.864593759458160 @@ 2 3 -198.418921470985879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6870 % Double Excitation Contribution (+/-): 0.1475 % / 4.1655 % ||T1||/||T2|| : 4.7102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.971719 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.184688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8611 % Double Excitation Contribution (+/-): 2.1494 % / 65.9894 % ||T1||/||T2|| : 0.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.154065 | | 5 6 | 1 1 | 52 | | 0.528607 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.787895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112891 Printed all double excitations greater than 0.165093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3073 % Double Excitation Contribution (+/-): 0.3427 % / 4.3500 % ||T1||/||T2|| : 4.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.785984 | | 5 6 | 2 1 | 53 | | 0.569935 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.062208 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.123525 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.074350 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.044416 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.072042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043325 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= 0.891940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042579 1.158641 2 0.446639 12.153670 3 0.891977 24.271921 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.418884813777254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6921 % Double Excitation Contribution (+/-): 0.1475 % / 4.1604 % ||T1||/||T2|| : 4.7131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.971746 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.184557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8546 % Double Excitation Contribution (+/-): 2.1504 % / 65.9951 % ||T1||/||T2|| : 0.6837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.154197 | | 5 6 | 1 1 | 52 | | 0.528488 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.787895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112880 Printed all double excitations greater than 0.165101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution (+/-): 0.3423 % / 4.3379 % ||T1||/||T2|| : 4.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.786065 | | 5 6 | 2 1 | 53 | | 0.569930 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.062054 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.123280 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.074248 | | 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.044351 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.071980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043267 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= 0.446639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044379 1.207616 2 0.462164 12.576134 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= 0.462164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044323 1.206091 2 0.461690 12.563223 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= 0.461690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044324 1.206117 2 0.461704 12.563601 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.849157674533700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8929 % Double Excitation Contribution (+/-): 0.1474 % / 3.9597 % ||T1||/||T2|| : 4.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.972792 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.179418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5207 % Double Excitation Contribution (+/-): 2.1771 % / 66.3022 % ||T1||/||T2|| : 0.6785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.159458 | | 5 6 | 1 1 | 52 | | 0.522840 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.788420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.112287 Printed all double excitations greater than 0.165504 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045784 1.245841 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045783 1.245825 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 -199.265078317771554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0370 % Double Excitation Contribution (+/-): 0.1474 % / 3.8157 % ||T1||/||T2|| : 4.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.973543 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.175641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.948444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0659553136 1.7947353804 2 0.5225037148 14.2180493340 3 0.9406886222 25.5974395213 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.244906223409060 @@ 3 2 -198.788357822276083 @@ 3 3 -198.370172914833205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5140 % Double Excitation Contribution : 20.4860 % ||T1||/||T2|| : 1.9701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.887443 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.424541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178341 Printed all double excitations greater than 0.090523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5158 % Double Excitation Contribution : 83.4842 % ||T1||/||T2|| : 0.4448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.088521 | | 5 7 | 1 1 | 55 | | 0.389744 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.081279 Printed all double excitations greater than 0.182739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1636 % Double Excitation Contribution : 18.8364 % ||T1||/||T2|| : 2.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.819358 | | 5 7 | 2 1 | 56 | | 0.368963 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.219162 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.130983 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.179772 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.211752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.180182 Printed all double excitations greater than 0.086802 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= 0.940689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066003 1.796035 2 0.522803 14.226204 3 0.940720 25.598298 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.370141378372040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5320 % Double Excitation Contribution : 20.4680 % ||T1||/||T2|| : 1.9712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.887544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.424335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.178361 Printed all double excitations greater than 0.090483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5092 % Double Excitation Contribution : 83.4908 % ||T1||/||T2|| : 0.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.088574 | | 5 7 | 1 1 | 55 | | 0.389639 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.081263 Printed all double excitations greater than 0.182747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2630 % Double Excitation Contribution : 18.7370 % ||T1||/||T2|| : 2.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.819653 | | 5 7 | 2 1 | 56 | | 0.369672 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.218109 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.130742 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.178965 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.211406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.180292 Printed all double excitations greater than 0.086572 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= 0.522803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068371 1.860471 2 0.536862 14.608757 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= 0.536862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068297 1.858453 2 0.536445 14.597421 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= 0.536445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068299 1.858510 2 0.536458 14.597766 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 -198.774403473168292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3330 % Double Excitation Contribution : 19.6670 % ||T1||/||T2|| : 2.0211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.892032 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.415101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.179257 Printed all double excitations greater than 0.088695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1846 % Double Excitation Contribution : 83.8154 % ||T1||/||T2|| : 0.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.090878 | | 5 7 | 1 1 | 55 | | 0.384494 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.080460 Printed all double excitations greater than 0.183101 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070540 1.919485 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.070540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.070530 1.919226 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.240331292497700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0299 % Double Excitation Contribution : 18.9701 % ||T1||/||T2|| : 2.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.895917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.406893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.180033 Printed all double excitations greater than 0.087109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.901161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0425386519 1.1575355999 2 0.4462677776 12.1435639568 3 0.8919400661 24.2709238301 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.268322885182300 @@ 3 2 -198.864593759458160 @@ 3 3 -198.418921470985879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6870 % Double Excitation Contribution (+/-): 0.1475 % / 4.1655 % ||T1||/||T2|| : 4.7102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.971719 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.184688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8611 % Double Excitation Contribution (+/-): 2.1494 % / 65.9894 % ||T1||/||T2|| : 0.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.154065 | | 5 7 | 1 1 | 55 | | 0.528607 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.787895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112891 Printed all double excitations greater than 0.165093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3073 % Double Excitation Contribution (+/-): 0.3427 % / 4.3500 % ||T1||/||T2|| : 4.5066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.785984 | | 5 7 | 2 1 | 56 | | 0.569935 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.062208 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.123525 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.044416 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.074350 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.072042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043325 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= 0.891940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.042579 1.158641 2 0.446639 12.153670 3 0.891977 24.271921 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.418884813777225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6921 % Double Excitation Contribution (+/-): 0.1475 % / 4.1604 % ||T1||/||T2|| : 4.7131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.971746 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.184557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195645 Printed all double excitations greater than 0.041511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8546 % Double Excitation Contribution (+/-): 2.1504 % / 65.9951 % ||T1||/||T2|| : 0.6837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.154197 | | 5 7 | 1 1 | 55 | | 0.528488 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.787895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112880 Printed all double excitations greater than 0.165101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution (+/-): 0.3423 % / 4.3379 % ||T1||/||T2|| : 4.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.786065 | | 5 7 | 2 1 | 56 | | 0.569930 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.062054 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.123280 | | 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.044351 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.074248 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.071980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043267 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= 0.446639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044379 1.207616 2 0.462164 12.576134 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= 0.462164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044323 1.206091 2 0.461690 12.563223 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= 0.461690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044324 1.206117 2 0.461704 12.563601 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.849157674533700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8929 % Double Excitation Contribution (+/-): 0.1474 % / 3.9597 % ||T1||/||T2|| : 4.8320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.972792 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.179418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195850 Printed all double excitations greater than 0.040532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5207 % Double Excitation Contribution (+/-): 2.1771 % / 66.3022 % ||T1||/||T2|| : 0.6785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.159458 | | 5 7 | 1 1 | 55 | | 0.522840 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.788420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.112287 Printed all double excitations greater than 0.165504 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.044324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045784 1.245841 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.045784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.045783 1.245825 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 -199.265078317771554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0370 % Double Excitation Contribution (+/-): 0.1474 % / 3.8157 % ||T1||/||T2|| : 4.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.973543 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.175641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039815 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.051772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342131213 3.6521248087 2 0.5047323474 13.7344658295 3 0.9956654403 27.0934348419 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.176648415794318 @@ 4 2 -198.806129189611141 @@ 4 3 -198.315196096706785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6521 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 | 17 | | -0.006253 | | 3 2 | 1 1 | 10 | | -0.006253 | | 6 7 | 1 1 | 37 | | 0.007771 | | 6 7 | 5 1 | 41 | | -0.003264 | | 7 6 | 1 1 | 30 | | 0.007771 | | 7 6 | 5 1 | 34 | | -0.003264 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.823820 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.550952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 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 : 13.7345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0496 % Double Excitation Contribution : 99.9504 % ||T1||/||T2|| : 0.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.012470 | | 3 2 | 1 1 | 10 | | -0.012470 | | 6 7 | 1 1 | 37 | | -0.007460 | | 7 6 | 1 1 | 30 | | -0.007460 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.545011 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.816583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.004453 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1856 % Double Excitation Contribution : 99.8144 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.028095 | | 3 2 | 1 1 | 10 | | 0.028095 | | 6 7 | 1 1 | 37 | | -0.010852 | | 7 6 | 1 1 | 30 | | 0.010852 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.475793 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.475793 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500487 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.008616 Printed all double excitations greater than 0.199814 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= 0.995665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136139 3.704534 2 0.510156 13.882056 3 0.997557 27.144901 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= 0.997557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136075 3.702795 2 0.509978 13.877206 3 0.997494 27.143193 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.313367528756601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006296 | | 3 2 | 1 1 | 10 | | -0.006296 | | 6 7 | 1 1 | 37 | | 0.007819 | | 6 7 | 5 1 | 41 | | -0.003262 | | 7 6 | 1 1 | 30 | | 0.007819 | | 7 6 | 5 1 | 34 | | -0.003262 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.822752 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.552499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.003155 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0518 % Double Excitation Contribution : 99.9482 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.012761 | | 3 2 | 1 1 | 10 | | -0.012761 | | 6 7 | 1 1 | 37 | | -0.007678 | | 7 6 | 1 1 | 30 | | -0.007678 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.546216 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.815228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.004550 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2021 % Double Excitation Contribution : 99.7979 % ||T1||/||T2|| : 0.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.029355 | | 3 2 | 1 1 | 10 | | 0.029355 | | 6 7 | 1 1 | 37 | | -0.011320 | | 7 6 | 1 1 | 30 | | 0.011320 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.476123 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.476123 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500023 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.008992 Printed all double excitations greater than 0.199798 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= 0.509978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150663 4.099752 2 0.548027 14.912581 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= 0.548027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149643 4.072006 2 0.545530 14.844613 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= 0.545530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149711 4.073843 2 0.545696 14.849132 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= 0.545696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149706 4.073721 2 0.545684 14.848830 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.765177072435961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006648 | | 3 2 | 1 1 | 10 | | -0.006648 | | 6 7 | 1 1 | 37 | | 0.008138 | | 7 6 | 1 1 | 30 | | 0.008138 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.816140 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.561900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003275 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0676 % Double Excitation Contribution : 99.9324 % ||T1||/||T2|| : 0.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.014692 | | 3 2 | 1 1 | 10 | | -0.014692 | | 6 7 | 1 1 | 37 | | -0.009128 | | 7 6 | 1 1 | 30 | | -0.009128 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.553235 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.806635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.005202 Printed all double excitations greater than 0.199932 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159539 4.341279 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159314 4.335147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159319 4.335288 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 -199.151542616701846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution : 99.9719 % ||T1||/||T2|| : 0.0168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006863 | | 3 2 | 1 1 | 10 | | -0.006863 | | 6 7 | 1 1 | 37 | | 0.008339 | | 7 6 | 1 1 | 30 | | 0.008339 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.812466 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.567017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.003351 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.018935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1272846363 3.4635911434 2 0.4207552159 11.4493318374 3 0.9852199893 26.8091996602 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.183576900717981 @@ 4 2 -198.890106321184874 @@ 4 3 -198.325641547754628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0656 % / 99.8397 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.011249 | | 3 2 | 1 1 | 10 | | 0.011248 | | 6 7 | 1 1 | 37 | | 0.015849 | | 6 7 | 5 1 | 41 | | -0.006784 | | 7 6 | 1 1 | 30 | | -0.015847 | | 7 6 | 5 1 | 34 | | 0.006783 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.860611 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.489659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006154 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1574 % Double Excitation Contribution (+/-): 0.0833 % / 99.7592 % ||T1||/||T2|| : 0.0397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.022937 | | 3 2 | 1 1 | 10 | | 0.022936 | | 6 7 | 1 1 | 37 | | -0.011245 | | 7 6 | 1 1 | 30 | | 0.011247 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.483385 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.854309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.007936 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0965 % Double Excitation Contribution (+/-): 33.9632 % / 65.9404 % ||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 3 | 1 1 | 17 | | -0.019817 | | 2 3 | 2 1 | 18 | | 0.007206 | | 3 2 | 1 1 | 10 | | -0.019933 | | 3 2 | 2 1 | 11 | | 0.007214 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.405419 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.360498 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.405425 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.359855 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.394802 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.006212 Printed all double excitations greater than 0.199904 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= 0.985220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128538 3.497692 2 0.424039 11.538681 3 0.986380 26.840761 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= 0.986380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.128495 3.496532 2 0.423927 11.535642 3 0.986340 26.839687 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.324521172180312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0953 % Double Excitation Contribution (+/-): 0.0655 % / 99.8391 % ||T1||/||T2|| : 0.0309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.011305 | | 3 2 | 1 1 | 10 | | 0.011304 | | 6 7 | 1 1 | 37 | | 0.015911 | | 6 7 | 5 1 | 41 | | -0.006778 | | 7 6 | 1 1 | 30 | | -0.015912 | | 7 6 | 5 1 | 34 | | 0.006778 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.859525 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.491522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006176 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1615 % Double Excitation Contribution (+/-): 0.0834 % / 99.7552 % ||T1||/||T2|| : 0.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.023234 | | 3 2 | 1 1 | 10 | | 0.023234 | | 6 7 | 1 1 | 37 | | -0.011492 | | 7 6 | 1 1 | 30 | | 0.011492 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.485032 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.853038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.008036 Printed all double excitations greater than 0.199838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1007 % Double Excitation Contribution (+/-): 33.8734 % / 66.0259 % ||T1||/||T2|| : 0.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.020366 | | 2 3 | 2 1 | 18 | | 0.007209 | | 3 2 | 1 1 | 10 | | -0.020441 | | 3 2 | 2 1 | 11 | | 0.007221 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.404846 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.361314 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.404881 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.360209 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.394782 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.006347 Printed all double excitations greater than 0.199899 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= 0.423927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146183 3.977839 2 0.467527 12.722053 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= 0.467527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144990 3.945365 2 0.464745 12.646362 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= 0.464745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145066 3.947453 2 0.464925 12.651253 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= 0.464925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145061 3.947318 2 0.464913 12.650936 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.845948190684965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1040 % Double Excitation Contribution (+/-): 0.0641 % / 99.8319 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.012087 | | 3 2 | 1 1 | 10 | | 0.012087 | | 6 7 | 1 1 | 37 | | 0.016670 | | 6 7 | 5 1 | 41 | | -0.006724 | | 7 6 | 1 1 | 30 | | -0.016670 | | 7 6 | 5 1 | 34 | | 0.006724 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.846988 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.512348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.006450 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2165 % Double Excitation Contribution (+/-): 0.0838 % / 99.6997 % ||T1||/||T2|| : 0.0466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.026960 | | 3 2 | 1 1 | 10 | | 0.026960 | | 6 7 | 1 1 | 37 | | -0.014549 | | 7 6 | 1 1 | 30 | | 0.014549 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.503088 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.838102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.009307 Printed all double excitations greater than 0.199783 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153284 4.171079 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153087 4.165700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153091 4.165829 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.157770133289773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1080 % Double Excitation Contribution (+/-): 0.0636 % / 99.8285 % ||T1||/||T2|| : 0.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.012427 | | 3 2 | 1 1 | 10 | | 0.012427 | | 6 7 | 1 1 | 37 | | 0.017002 | | 6 7 | 5 1 | 41 | | -0.006707 | | 7 6 | 1 1 | 30 | | -0.017002 | | 7 6 | 5 1 | 34 | | 0.006707 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.842154 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.520069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.006571 Printed all double excitations greater than 0.199892 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.802668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4381665007 11.9231169976 2 0.5122936525 13.9402194054 3 0.5920944941 16.1117107664 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.872695036389473 @@ 5 2 -198.798567884595542 @@ 5 3 -198.718767042998252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8924 % Double Excitation Contribution : 13.1076 % ||T1||/||T2|| : 2.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.899802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.096378 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.073245 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.212539 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.212539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.186432 Printed all double excitations greater than 0.072409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0580 % Double Excitation Contribution : 99.9420 % ||T1||/||T2|| : 0.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.012833 | | 3 7 | 1 1 | 90 | | -0.012833 | | 6 2 | 1 1 | 43 | | 0.009329 | | 7 3 | 1 1 | 50 | | -0.009329 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692493 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.004815 Printed all double excitations greater than 0.199942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7165 % Double Excitation Contribution : 90.2835 % ||T1||/||T2|| : 0.3281 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 | | 0.127675 | | 5 1 | 1 3 | 29 | | 0.277456 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.643971 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.643971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.062343 Printed all double excitations greater than 0.190035 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= 0.592094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443364 12.064546 2 0.528296 14.375675 3 0.605408 16.474002 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= 0.605408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443065 12.056411 2 0.527357 14.350114 3 0.604625 16.452675 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= 0.604625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.443081 12.056854 2 0.527412 14.351620 3 0.604671 16.453941 Converged root to diff. -0.000047 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.706190315518910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6496 % Double Excitation Contribution : 12.3504 % ||T1||/||T2|| : 2.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.902341 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.098794 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.075360 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.202178 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.202178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.187243 Printed all double excitations greater than 0.070286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0651 % Double Excitation Contribution : 99.9349 % ||T1||/||T2|| : 0.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.013766 | | 3 7 | 1 1 | 90 | | -0.013766 | | 6 2 | 1 1 | 43 | | 0.009858 | | 7 3 | 1 1 | 50 | | -0.009858 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691544 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.005104 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7963 % Double Excitation Contribution : 91.2037 % ||T1||/||T2|| : 0.3106 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 | | 0.131165 | | 5 1 | 1 3 | 29 | | 0.259299 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.646707 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.646707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.059317 Printed all double excitations greater than 0.191001 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= 0.527412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444762 12.102593 2 0.532736 14.496496 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= 0.532736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444650 12.099551 2 0.532379 14.486759 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= 0.532379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444657 12.099740 2 0.532403 14.487419 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.778458660525757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8807 % Double Excitation Contribution : 12.1193 % ||T1||/||T2|| : 2.6928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.903081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.099538 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.076008 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.198906 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.198906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.187489 Printed all double excitations greater than 0.069626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0676 % Double Excitation Contribution : 99.9324 % ||T1||/||T2|| : 0.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.014079 | | 3 7 | 1 1 | 90 | | -0.014079 | | 6 2 | 1 1 | 43 | | 0.010035 | | 7 3 | 1 1 | 50 | | -0.010035 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691224 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.005201 Printed all double excitations greater than 0.199932 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446438 12.148200 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446406 12.147327 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.864455470994329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1277 % Double Excitation Contribution : 11.8723 % ||T1||/||T2|| : 2.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.903828 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100336 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.076765 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.195318 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.195318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.187753 Printed all double excitations greater than 0.068912 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.911660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0957708029 2.6060561141 2 0.1524174256 4.1474891289 3 0.1538913136 4.1875956601 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.215090734145036 @@ 5 2 -199.158444111435557 @@ 5 3 -199.156970223489139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.1074 % / 0.4660 % ||T1||/||T2|| : 13.1678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989334 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.017828 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.017828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1088 % Double Excitation Contribution (+/-): 0.0637 % / 99.8275 % ||T1||/||T2|| : 0.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.016879 | | 3 7 | 1 1 | 90 | | 0.016880 | | 6 2 | 1 1 | 43 | | 0.012736 | | 7 3 | 1 1 | 50 | | -0.012735 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700493 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.006598 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0164 % Double Excitation Contribution (+/-): 0.0639 % / 98.9197 % ||T1||/||T2|| : 0.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.094485 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697309 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.020164 Printed all double excitations greater than 0.198981 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= 0.153891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096803 2.634155 2 0.171738 4.673224 3 0.173123 4.710927 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= 0.173123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096786 2.633684 2 0.171316 4.661753 3 0.172703 4.699500 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= 0.172703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096787 2.633695 2 0.171326 4.662004 3 0.172713 4.699750 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 -199.138148910143912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4594 % Double Excitation Contribution (+/-): 0.1065 % / 0.4341 % ||T1||/||T2|| : 13.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989446 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003433 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009426 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008668 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012969 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006367 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003428 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008312 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008312 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003451 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010183 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003077 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003077 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008388 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003831 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005441 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005441 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007431 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004681 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011551 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012170 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004303 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003197 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003197 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004334 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003585 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003463 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004103 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004375 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005464 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003273 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003825 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007623 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007623 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004103 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003728 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004375 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005464 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003273 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003825 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004286 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012204 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003189 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006079 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004818 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002979 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002959 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003279 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006079 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004818 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002959 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003279 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002979 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003074 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003397 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006100 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007967 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003694 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003944 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005009 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003882 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004780 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007668 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006100 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007967 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003944 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005009 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003882 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003694 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004780 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007668 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003290 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003290 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002951 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007984 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004607 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004035 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008895 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004167 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003471 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013460 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003611 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003362 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003913 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003468 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003290 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003290 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002951 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007984 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004607 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004035 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008895 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004167 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003471 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013460 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003611 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003362 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003913 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1210 % Double Excitation Contribution (+/-): 0.0619 % / 99.8171 % ||T1||/||T2|| : 0.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.018116 | | 3 7 | 1 1 | 90 | | 0.018116 | | 6 2 | 1 1 | 43 | | 0.013379 | | 7 3 | 1 1 | 50 | | -0.013379 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700364 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006957 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 4.6997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6676 % Double Excitation Contribution (+/-): 0.0619 % / 99.2705 % ||T1||/||T2|| : 0.0820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.017458 | | 3 7 | 1 1 | 90 | | 0.017458 | | 5 1 | 1 3 | 29 | | 0.073140 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698409 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.016341 Printed all double excitations greater than 0.199331 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= 0.171326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096788 2.633728 2 0.171356 4.662826 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.139505820623668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4594 % Double Excitation Contribution (+/-): 0.1065 % / 0.4341 % ||T1||/||T2|| : 13.5645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989446 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003433 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009426 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008668 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012969 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006367 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003428 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008312 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008312 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003451 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010183 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003077 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003077 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008388 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003831 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005441 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005441 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007431 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004681 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011551 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012170 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004303 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003197 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003197 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004334 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003585 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003463 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004103 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004375 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005464 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003273 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003825 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007623 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007623 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004103 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003728 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004375 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005464 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003273 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003825 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004286 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012204 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003189 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006079 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004818 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002979 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002959 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003279 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006079 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004818 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002959 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003279 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002979 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003074 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003397 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006100 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007967 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003694 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003944 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005009 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003882 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004780 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007668 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006100 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007967 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003944 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005009 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003882 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003694 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004780 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007668 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003290 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003290 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002951 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007984 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004607 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004035 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008895 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004167 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003471 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013460 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003611 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003362 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003913 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003468 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003290 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003290 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002951 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007984 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004607 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004035 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008895 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004167 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003471 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013460 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003611 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003362 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003913 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1210 % Double Excitation Contribution (+/-): 0.0619 % / 99.8171 % ||T1||/||T2|| : 0.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | -0.018116 | | 3 7 | 1 1 | 90 | | 0.018116 | | 6 2 | 1 1 | 43 | | 0.013379 | | 7 3 | 1 1 | 50 | | -0.013379 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700364 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006957 Printed all double excitations greater than 0.199879 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096867 2.635894 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.213994203053375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4599 % Double Excitation Contribution (+/-): 0.1064 % / 0.4337 % ||T1||/||T2|| : 13.5706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.989447 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003435 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009420 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008663 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012964 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006366 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003427 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008309 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008309 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003453 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010181 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003068 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003068 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008377 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003827 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005437 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005437 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007428 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004678 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003534 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003534 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012167 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004302 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003198 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003198 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004330 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003582 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003459 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004098 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004372 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005459 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003271 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003823 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004151 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007622 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004151 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007622 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004098 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003726 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004372 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005459 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003271 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003823 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004287 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012196 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003190 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006078 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004815 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002978 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002962 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003281 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006078 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004815 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002962 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003281 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002978 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003076 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003399 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006095 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007965 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003692 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003942 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005011 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003884 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004776 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007666 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006095 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007965 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003942 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005011 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003884 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003692 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004776 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007666 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003289 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003289 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002950 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007977 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004605 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004034 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008886 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004165 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003470 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013436 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003602 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003358 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003911 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003467 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003289 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003289 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002950 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007977 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004605 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004034 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008886 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004165 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003470 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013436 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003602 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003358 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003911 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.002940 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.893097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0983635536 2.6766084495 2 0.4871247720 13.2553393300 3 0.8880762517 24.1657840939 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.212497983448202 @@ 6 2 -198.823736765021977 @@ 6 3 -198.422785285313580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9973 % Double Excitation Contribution : 32.0027 % ||T1||/||T2|| : 1.4576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.820697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.542856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164921 Printed all double excitations greater than 0.113142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3999 % Double Excitation Contribution : 72.6001 % ||T1||/||T2|| : 0.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.509247 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.816266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104690 Printed all double excitations greater than 0.170411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0243 % Double Excitation Contribution : 11.9757 % ||T1||/||T2|| : 2.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.922362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.198058 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.126764 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.112154 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.089708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.187643 Printed all double excitations greater than 0.069212 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= 0.888076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098412 2.677914 2 0.487300 13.260103 3 0.888082 24.165940 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.422779550211260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0180 % Double Excitation Contribution : 31.9820 % ||T1||/||T2|| : 1.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.820823 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.542666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164946 Printed all double excitations greater than 0.113105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3888 % Double Excitation Contribution : 72.6112 % ||T1||/||T2|| : 0.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.509130 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.816319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104669 Printed all double excitations greater than 0.170424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0330 % Double Excitation Contribution : 11.9670 % ||T1||/||T2|| : 2.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.922414 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.197955 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.126731 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.112111 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.089680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187652 Printed all double excitations greater than 0.069187 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= 0.487300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101800 2.770122 2 0.499683 13.597069 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= 0.499683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101704 2.767499 2 0.499344 13.587848 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= 0.499344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101706 2.767571 2 0.499354 13.588105 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.811507834948458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4144 % Double Excitation Contribution : 30.5856 % ||T1||/||T2|| : 1.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.829263 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.529805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.166631 Printed all double excitations greater than 0.110609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6365 % Double Excitation Contribution : 73.3635 % ||T1||/||T2|| : 0.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.501044 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.819702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.103221 Printed all double excitations greater than 0.171305 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104530 2.844404 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104512 2.843906 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.206349923494457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5061 % Double Excitation Contribution : 29.4939 % ||T1||/||T2|| : 1.5461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.835801 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.519531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.167936 Printed all double excitations greater than 0.108617 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.864178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0935484088 2.5455816928 2 0.3967880073 10.7971509160 3 0.8593115443 23.3830565871 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.217313128304880 @@ 6 2 -198.914073529778364 @@ 6 3 -198.451549992789808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0730 % Double Excitation Contribution (+/-): 0.1108 % / 7.8163 % ||T1||/||T2|| : 3.4081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.953659 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.266489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191909 Printed all double excitations greater than 0.056310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6497 % Double Excitation Contribution (+/-): 1.4272 % / 47.9231 % ||T1||/||T2|| : 1.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.150917 | | 5 2 | 1 1 | 22 | | 0.683796 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.665264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142337 Printed all double excitations greater than 0.140500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution (+/-): 0.5425 % / 2.8630 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.939744 | | 5 2 | 2 1 | 23 | | 0.269682 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.090822 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.045958 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.052249 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.052462 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.071189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036908 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= 0.859312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093580 2.546451 2 0.396975 10.802232 3 0.859315 23.383149 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.451546581672346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0810 % Double Excitation Contribution (+/-): 0.1108 % / 7.8083 % ||T1||/||T2|| : 3.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.953701 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.266339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6336 % Double Excitation Contribution (+/-): 1.4277 % / 47.9387 % ||T1||/||T2|| : 1.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.150985 | | 5 2 | 1 1 | 22 | | 0.683659 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.665365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142315 Printed all double excitations greater than 0.140522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5960 % Double Excitation Contribution (+/-): 0.5422 % / 2.8618 % ||T1||/||T2|| : 5.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.939765 | | 5 2 | 2 1 | 23 | | 0.269640 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.090792 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.045952 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.052243 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.052440 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.071176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036900 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= 0.396975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096508 2.626128 2 0.412294 11.219090 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= 0.412294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096420 2.623721 2 0.411852 11.207052 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= 0.411852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096422 2.623765 2 0.411864 11.207389 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.898997567696171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6734 % Double Excitation Contribution (+/-): 0.1112 % / 7.2154 % ||T1||/||T2|| : 3.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.956821 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.255212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4381 % Double Excitation Contribution (+/-): 1.4571 % / 49.1048 % ||T1||/||T2|| : 0.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.156956 | | 5 2 | 1 1 | 22 | | 0.672906 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.672664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.140624 Printed all double excitations greater than 0.142214 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098116 2.669872 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098116 2.669867 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 -199.212745710338737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9795 % Double Excitation Contribution (+/-): 0.1115 % / 6.9090 % ||T1||/||T2|| : 3.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.958424 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052993 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.893097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0983635536 2.6766084495 2 0.4871247720 13.2553393300 3 0.8880762517 24.1657840939 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.212497983448173 @@ 7 2 -198.823736765021977 @@ 7 3 -198.422785285313580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9973 % Double Excitation Contribution : 32.0027 % ||T1||/||T2|| : 1.4576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.820697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.542856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164921 Printed all double excitations greater than 0.113142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3999 % Double Excitation Contribution : 72.6001 % ||T1||/||T2|| : 0.6143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.509247 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.816266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104690 Printed all double excitations greater than 0.170411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0243 % Double Excitation Contribution : 11.9757 % ||T1||/||T2|| : 2.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.922362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.198058 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.126764 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.112154 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.089708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.187643 Printed all double excitations greater than 0.069212 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= 0.888076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098412 2.677914 2 0.487300 13.260103 3 0.888082 24.165940 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.422779550211260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0180 % Double Excitation Contribution : 31.9820 % ||T1||/||T2|| : 1.4583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.820823 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.542666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.164946 Printed all double excitations greater than 0.113105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3888 % Double Excitation Contribution : 72.6112 % ||T1||/||T2|| : 0.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.509130 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.816319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.104669 Printed all double excitations greater than 0.170424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0330 % Double Excitation Contribution : 11.9670 % ||T1||/||T2|| : 2.7123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.922414 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.197955 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.126731 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.112111 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.089680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.187652 Printed all double excitations greater than 0.069187 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= 0.487300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101800 2.770122 2 0.499683 13.597069 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= 0.499683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101704 2.767499 2 0.499344 13.587848 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= 0.499344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101706 2.767571 2 0.499354 13.588105 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.811507834948458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4144 % Double Excitation Contribution : 30.5856 % ||T1||/||T2|| : 1.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.829263 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.529805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.166631 Printed all double excitations greater than 0.110609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.6365 % Double Excitation Contribution : 73.3635 % ||T1||/||T2|| : 0.6026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.501044 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.819702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.103221 Printed all double excitations greater than 0.171305 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104530 2.844404 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.104530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104512 2.843906 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.206349923494457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5061 % Double Excitation Contribution : 29.4939 % ||T1||/||T2|| : 1.5461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.835801 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.519531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.167936 Printed all double excitations greater than 0.108617 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.864178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0935484088 2.5455816928 2 0.3967880073 10.7971509160 3 0.8593115443 23.3830565871 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.217313128304880 @@ 7 2 -198.914073529778364 @@ 7 3 -198.451549992789808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0730 % Double Excitation Contribution (+/-): 0.1108 % / 7.8163 % ||T1||/||T2|| : 3.4081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.953659 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.266489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191909 Printed all double excitations greater than 0.056310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6497 % Double Excitation Contribution (+/-): 1.4272 % / 47.9231 % ||T1||/||T2|| : 1.0131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.150917 | | 5 3 | 1 1 | 25 | | 0.683796 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.665264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142337 Printed all double excitations greater than 0.140500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5944 % Double Excitation Contribution (+/-): 0.5425 % / 2.8630 % ||T1||/||T2|| : 5.3257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.939744 | | 5 3 | 2 1 | 26 | | 0.269682 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.090822 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.045958 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.052249 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.052462 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.071189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036908 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= 0.859312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093580 2.546451 2 0.396975 10.802232 3 0.859315 23.383149 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.451546581672346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0810 % Double Excitation Contribution (+/-): 0.1108 % / 7.8083 % ||T1||/||T2|| : 3.4100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.953701 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.266339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.6336 % Double Excitation Contribution (+/-): 1.4277 % / 47.9387 % ||T1||/||T2|| : 1.0128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.150985 | | 5 3 | 1 1 | 25 | | 0.683659 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.665365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.142315 Printed all double excitations greater than 0.140522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5960 % Double Excitation Contribution (+/-): 0.5422 % / 2.8618 % ||T1||/||T2|| : 5.3271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.939765 | | 5 3 | 2 1 | 26 | | 0.269640 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.090792 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.045952 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.052243 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.052440 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.071176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036900 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= 0.396975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096508 2.626128 2 0.412294 11.219090 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= 0.412294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096420 2.623721 2 0.411852 11.207052 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= 0.411852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096422 2.623765 2 0.411864 11.207389 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.898997567696171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6734 % Double Excitation Contribution (+/-): 0.1112 % / 7.2154 % ||T1||/||T2|| : 3.5565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.956821 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.255212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4381 % Double Excitation Contribution (+/-): 1.4571 % / 49.1048 % ||T1||/||T2|| : 0.9888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.156956 | | 5 3 | 1 1 | 25 | | 0.672906 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.672664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.140624 Printed all double excitations greater than 0.142214 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098116 2.669872 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098116 2.669867 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 -199.212745710338737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9795 % Double Excitation Contribution (+/-): 0.1115 % / 6.9090 % ||T1||/||T2|| : 3.6392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.958424 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.192852 Printed all double excitations greater than 0.052993 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.999078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479314342 4.0254190935 2 0.4947374457 13.4624907185 3 0.9955761552 27.0910052686 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.162930102829137 @@ 8 2 -198.816124091337400 @@ 8 3 -198.315285381888486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.008355 | | 3 6 | 1 1 | 30 | | 0.008355 | | 6 3 | 1 1 | 17 | | 0.006343 | | 7 2 | 1 1 | 10 | | -0.006343 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701034 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003270 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0505 % Double Excitation Contribution : 99.9495 % ||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 7 | 1 1 | 37 | | -0.011776 | | 3 6 | 1 1 | 30 | | -0.011776 | | 6 3 | 1 1 | 17 | | -0.008745 | | 7 2 | 1 1 | 10 | | -0.008745 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693577 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004493 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8428 % Double Excitation Contribution : 9.1572 % ||T1||/||T2|| : 3.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.663875 | | 3 6 | 1 1 | 30 | | -0.663876 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144958 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144958 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.069284 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.069284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190623 Printed all double excitations greater than 0.060522 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= 0.995576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148041 4.028406 2 0.495077 13.471738 3 0.995580 27.091114 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.315281370686904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0268 % Double Excitation Contribution : 99.9732 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.008359 | | 3 6 | 1 1 | 30 | | 0.008359 | | 6 3 | 1 1 | 17 | | 0.006343 | | 7 2 | 1 1 | 10 | | -0.006343 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701034 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003271 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0505 % Double Excitation Contribution : 99.9495 % ||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 7 | 1 1 | 37 | | -0.011783 | | 3 6 | 1 1 | 30 | | -0.011783 | | 6 3 | 1 1 | 17 | | -0.008755 | | 7 2 | 1 1 | 10 | | -0.008755 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693559 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.004496 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8463 % Double Excitation Contribution : 9.1537 % ||T1||/||T2|| : 3.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.663892 | | 3 6 | 1 1 | 30 | | -0.663893 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144921 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144920 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.069281 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.069280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.190627 Printed all double excitations greater than 0.060510 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= 0.495077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162032 4.409125 2 0.534883 14.554901 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= 0.534883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161028 4.381807 2 0.532234 14.482832 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= 0.532234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161096 4.383639 2 0.532413 14.487692 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= 0.532413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161091 4.383515 2 0.532401 14.487362 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.778460761822942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0290 % Double Excitation Contribution : 99.9710 % ||T1||/||T2|| : 0.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.008821 | | 3 6 | 1 1 | 30 | | 0.008821 | | 6 3 | 1 1 | 17 | | 0.006575 | | 7 2 | 1 1 | 10 | | -0.006575 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.700939 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.700939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003403 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0676 % Double Excitation Contribution : 99.9324 % ||T1||/||T2|| : 0.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.014083 | | 3 6 | 1 1 | 30 | | -0.014083 | | 6 3 | 1 1 | 17 | | -0.010030 | | 7 2 | 1 1 | 10 | | -0.010030 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691228 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.005201 Printed all double excitations greater than 0.199932 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169857 4.622034 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169664 4.616787 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169668 4.616902 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 -199.141193487579443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0304 % Double Excitation Contribution : 99.9696 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.009094 | | 3 6 | 1 1 | 30 | | 0.009094 | | 6 3 | 1 1 | 17 | | 0.006728 | | 7 2 | 1 1 | 10 | | -0.006728 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.700888 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.700888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.003485 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.972471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1505713152 4.0972539086 2 0.4041657244 10.9979088124 3 0.9574694031 26.0540677959 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.160290221869133 @@ 8 2 -198.906695812611304 @@ 8 3 -198.353392133999051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1076 % Double Excitation Contribution (+/-): 0.0639 % / 99.8286 % ||T1||/||T2|| : 0.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.016742 | | 3 6 | 1 1 | 30 | | -0.016742 | | 6 3 | 1 1 | 17 | | 0.012667 | | 7 2 | 1 1 | 10 | | 0.012667 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700529 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.006560 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1490 % Double Excitation Contribution (+/-): 0.0855 % / 99.7655 % ||T1||/||T2|| : 0.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.019508 | | 3 6 | 1 1 | 30 | | 0.019508 | | 6 3 | 1 1 | 17 | | -0.015134 | | 7 2 | 1 1 | 10 | | 0.015134 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693383 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.007720 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5944 % Double Excitation Contribution (+/-): 1.3161 % / 82.0895 % ||T1||/||T2|| : 0.4460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.278434 | | 3 6 | 1 1 | 30 | | 0.278434 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.331879 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.528055 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.331879 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.528055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.081472 Printed all double excitations greater than 0.182653 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= 0.957469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151032 4.109787 2 0.405661 11.038595 3 0.958008 26.068712 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= 0.958008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151015 4.109340 2 0.405607 11.037140 3 0.957990 26.068241 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.352871281637704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1079 % Double Excitation Contribution (+/-): 0.0638 % / 99.8283 % ||T1||/||T2|| : 0.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.016775 | | 3 6 | 1 1 | 30 | | -0.016775 | | 6 3 | 1 1 | 17 | | 0.012687 | | 7 2 | 1 1 | 10 | | 0.012687 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700526 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.006570 Printed all double excitations greater than 0.199892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1507 % Double Excitation Contribution (+/-): 0.0856 % / 99.7637 % ||T1||/||T2|| : 0.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.019657 | | 3 6 | 1 1 | 30 | | 0.019657 | | 6 3 | 1 1 | 17 | | -0.015219 | | 7 2 | 1 1 | 10 | | 0.015219 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693290 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007765 Printed all double excitations greater than 0.199849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8571 % Double Excitation Contribution (+/-): 1.2998 % / 80.8431 % ||T1||/||T2|| : 0.4663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.288873 | | 3 6 | 1 1 | 30 | | 0.288873 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.329694 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.523637 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.329694 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.523637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.084515 Printed all double excitations greater than 0.181265 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= 0.405607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165973 4.516362 2 0.449757 12.238504 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= 0.449757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164902 4.487212 2 0.446851 12.159433 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= 0.446851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164973 4.489141 2 0.447045 12.164705 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= 0.447045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164968 4.489013 2 0.447032 12.164352 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.863829806043697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1170 % Double Excitation Contribution (+/-): 0.0624 % / 99.8206 % ||T1||/||T2|| : 0.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.017730 | | 3 6 | 1 1 | 30 | | -0.017730 | | 6 3 | 1 1 | 17 | | 0.013165 | | 7 2 | 1 1 | 10 | | 0.013165 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700408 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006842 Printed all double excitations greater than 0.199883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2053 % Double Excitation Contribution (+/-): 0.0860 % / 99.7087 % ||T1||/||T2|| : 0.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.023891 | | 3 6 | 1 1 | 30 | | 0.023891 | | 6 3 | 1 1 | 17 | | -0.017652 | | 7 2 | 1 1 | 10 | | 0.017652 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690643 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.690643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.009061 Printed all double excitations greater than 0.199795 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171496 4.666633 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171353 4.662744 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171356 4.662829 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 -199.139505718762365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1211 % Double Excitation Contribution (+/-): 0.0619 % / 99.8170 % ||T1||/||T2|| : 0.0348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.018121 | | 3 6 | 1 1 | 30 | | -0.018121 | | 6 3 | 1 1 | 17 | | 0.013390 | | 7 2 | 1 1 | 10 | | 0.013390 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700365 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.006960 Printed all double excitations greater than 0.199879 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6883214469 Total MP2 energy: -199.2791120570 Total CC2 energy: -199.2933252624 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8920594 | 24.27417 | 195784.400 | 80.89 | | ^1Ag | 2 | 1.0301278 | 28.03120 | 226086.915 | 90.99 | | ^1Ag | 3 | 1.0395428 | 28.28740 | 228153.279 | 87.73 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8319501 | 22.63852 | 182591.950 | 98.33 | | ^3Ag | 2 | 0.9644007 | 26.24268 | 211661.488 | 97.93 | | ^3Ag | 3 | 1.0005145 | 27.22538 | 219587.540 | 96.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0873347 | 2.37650 | 19167.762 | 92.91 | | ^1B3u | 2 | 0.9069211 | 24.67858 | 199046.173 | 87.38 | | ^1B3u | 3 | 0.9447282 | 25.70736 | 207343.881 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0510113 | 1.38809 | 11195.688 | 98.23 | | ^3B3u | 2 | 0.8885509 | 24.17870 | 195014.373 | 96.57 | | ^3B3u | 3 | 0.9176907 | 24.97164 | 201409.834 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0873347 | 2.37650 | 19167.762 | 92.91 | | ^1B2u | 2 | 0.9069211 | 24.67858 | 199046.173 | 87.38 | | ^1B2u | 3 | 0.9447282 | 25.70736 | 207343.881 | 94.70 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0510113 | 1.38809 | 11195.688 | 98.23 | | ^3B2u | 2 | 0.8885509 | 24.17870 | 195014.373 | 96.57 | | ^3B2u | 3 | 0.9176907 | 24.97164 | 201409.834 | 96.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0199375 | 27.75391 | 223850.411 | 90.79 | | ^1B1g | 2 | 1.0212577 | 27.78984 | 224140.157 | 90.22 | | ^1B1g | 3 | 1.1184011 | 30.43324 | 245460.660 | 93.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0005134 | 27.22536 | 219587.312 | 96.79 | | ^3B1g | 2 | 1.0198449 | 27.75139 | 223830.076 | 95.80 | | ^3B1g | 3 | 1.0988692 | 29.90175 | 241173.910 | 96.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4723907 | 12.85440 | 103677.775 | 96.68 | | ^1B1u | 2 | 0.9679505 | 26.33927 | 212440.585 | 92.08 | | ^1B1u | 3 | 0.9894213 | 26.92352 | 217152.878 | 86.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1007241 | 2.74084 | 22106.385 | 99.54 | | ^3B1u | 2 | 0.9115938 | 24.80573 | 200071.703 | 97.87 | | ^3B1u | 3 | 0.9433299 | 25.66931 | 207036.977 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1459753 | 3.97219 | 32037.879 | 91.46 | | ^1B2g | 2 | 0.8557244 | 23.28545 | 187809.799 | 91.22 | | ^1B2g | 3 | 0.9901872 | 26.94436 | 217320.967 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1190399 | 3.23924 | 26126.246 | 98.02 | | ^3B2g | 2 | 0.8366963 | 22.76767 | 183633.618 | 96.76 | | ^3B2g | 3 | 0.9740505 | 26.50526 | 213779.362 | 95.95 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1459753 | 3.97219 | 32037.879 | 91.46 | | ^1B3g | 2 | 0.8557244 | 23.28545 | 187809.799 | 91.22 | | ^1B3g | 3 | 0.9901872 | 26.94436 | 217320.967 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1190399 | 3.23924 | 26126.246 | 98.02 | | ^3B3g | 2 | 0.8366963 | 22.76767 | 183633.618 | 96.76 | | ^3B3g | 3 | 0.9740505 | 26.50526 | 213779.362 | 95.95 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9668473 | 26.30925 | 212198.450 | 92.32 | | ^1Au | 2 | 0.9679501 | 26.33926 | 212440.500 | 92.08 | | ^1Au | 3 | 1.1712189 | 31.87049 | 257052.829 | 91.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9477172 | 25.78870 | 207999.874 | 97.07 | | ^3Au | 2 | 0.9672901 | 26.32130 | 212295.640 | 96.58 | | ^3Au | 3 | 1.1527376 | 31.36759 | 252996.658 | 96.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4012658919 2 ^1Ag -198.2631974718 3 ^1Ag -198.2537824246 1 ^3Ag -198.4613751145 2 ^3Ag -198.3289245532 3 ^3Ag -198.2928108053 1 ^1B3u -199.2059905127 2 ^1B3u -198.3864041599 3 ^1B3u -198.3485970212 1 ^3B3u -199.2423139554 2 ^3B3u -198.4047743921 3 ^3B3u -198.3756345284 1 ^1B2u -199.2059905127 2 ^1B2u -198.3864041599 3 ^1B2u -198.3485970212 1 ^3B2u -199.2423139554 2 ^3B2u -198.4047743921 3 ^3B2u -198.3756345284 1 ^1B1g -198.2733877350 2 ^1B1g -198.2720675560 3 ^1B1g -198.1749241952 1 ^3B1g -198.2928118428 2 ^3B1g -198.2734803861 3 ^3B1g -198.1944560660 1 ^1B1u -198.8209345576 2 ^1B1u -198.3253747258 3 ^1B1u -198.3039039418 1 ^3B1u -199.1926011611 2 ^3B1u -198.3817315007 3 ^3B1u -198.3499953775 1 ^1B2g -199.1473499451 2 ^1B2g -198.4376008476 3 ^1B2g -198.3031380703 1 ^3B2g -199.1742853254 2 ^3B2g -198.4566289261 3 ^3B2g -198.3192748106 1 ^1B3g -199.1473499451 2 ^1B3g -198.4376008476 3 ^1B3g -198.3031380703 1 ^3B3g -199.1742853254 2 ^3B3g -198.4566289261 3 ^3B3g -198.3192748106 1 ^1Au -198.3264779733 2 ^1Au -198.3253751159 3 ^1Au -198.1221063848 1 ^3Au -198.3456080951 2 ^3Au -198.3260351433 3 ^3Au -198.1405876620 Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2933252624 Total CCSD energy: -199.2825673836 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2904173 | 7.90266 | 63739.235 | 0.12 | | ^1Ag | 2 | 0.6583351 | 17.91421 | 144487.860 | 16.62 | | ^1Ag | 3 | 0.8284474 | 22.54320 | 181823.196 | 5.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8190482 | 22.28744 | 179760.298 | 97.28 | | ^3Ag | 2 | 0.9694551 | 26.38022 | 212770.808 | 98.41 | | ^3Ag | 3 | 1.0143371 | 27.60152 | 222621.255 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0769646 | 2.09431 | 16891.777 | 87.20 | | ^1B3u | 2 | 0.6624444 | 18.02603 | 145389.747 | 12.02 | | ^1B3u | 3 | 0.9484438 | 25.80847 | 208159.343 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0460362 | 1.25271 | 10103.787 | 97.37 | | ^3B3u | 2 | 0.5926905 | 16.12793 | 130080.533 | 25.19 | | ^3B3u | 3 | 0.9011612 | 24.52184 | 197782.013 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0769646 | 2.09431 | 16891.777 | 87.20 | | ^1B2u | 2 | 0.6624444 | 18.02603 | 145389.747 | 12.02 | | ^1B2u | 3 | 0.9484438 | 25.80847 | 208159.343 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0460362 | 1.25271 | 10103.787 | 97.37 | | ^3B2u | 2 | 0.5926905 | 16.12793 | 130080.533 | 25.19 | | ^3B2u | 3 | 0.9011612 | 24.52184 | 197782.013 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2876606 | 7.82764 | 63134.202 | 0.04 | | ^1B1g | 2 | 0.7775297 | 21.15766 | 170648.041 | 0.31 | | ^1B1g | 3 | 1.0517724 | 28.62018 | 230837.368 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2836081 | 7.71737 | 62244.789 | 0.17 | | ^3B1g | 2 | 0.6943942 | 18.89543 | 152401.906 | 0.87 | | ^3B1g | 3 | 1.0189354 | 27.72664 | 223630.462 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4712573 | 12.82356 | 103429.032 | 93.20 | | ^1B1u | 2 | 0.7665718 | 20.85948 | 168243.065 | 0.36 | | ^1B1u | 3 | 0.8026679 | 21.84171 | 176165.247 | 8.21 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0821776 | 2.23617 | 18035.892 | 99.52 | | ^3B1u | 2 | 0.2985699 | 8.12450 | 65528.525 | 0.28 | | ^3B1u | 3 | 0.9116598 | 24.80752 | 200086.194 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1221553 | 3.32401 | 26809.982 | 81.38 | | ^1B2g | 2 | 0.6157019 | 16.75410 | 135130.955 | 18.30 | | ^1B2g | 3 | 0.8930970 | 24.30240 | 196012.124 | 93.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1072479 | 2.91836 | 23538.182 | 96.17 | | ^3B2g | 2 | 0.5359749 | 14.58462 | 117632.890 | 36.33 | | ^3B2g | 3 | 0.8641778 | 23.51547 | 189665.099 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1221553 | 3.32401 | 26809.982 | 81.38 | | ^1B3g | 2 | 0.6157019 | 16.75410 | 135130.955 | 18.30 | | ^1B3g | 3 | 0.8930970 | 24.30240 | 196012.124 | 93.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1072479 | 2.91836 | 23538.182 | 96.17 | | ^3B3g | 2 | 0.5359749 | 14.58462 | 117632.890 | 36.33 | | ^3B3g | 3 | 0.8641778 | 23.51547 | 189665.099 | 97.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2957797 | 8.04858 | 64916.145 | 0.05 | | ^1Au | 2 | 0.7665718 | 20.85948 | 168243.065 | 0.36 | | ^1Au | 3 | 0.9990778 | 27.18629 | 219272.230 | 94.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2974315 | 8.09352 | 65278.676 | 0.19 | | ^3Au | 2 | 0.6807644 | 18.52454 | 149410.510 | 0.90 | | ^3Au | 3 | 0.9724712 | 26.46229 | 213432.748 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9921500569 2 ^1Ag -198.6242322489 3 ^1Ag -198.4541199404 1 ^3Ag -198.4635191929 2 ^3Ag -198.3131122392 3 ^3Ag -198.2682303006 1 ^1B3u -199.2056027858 2 ^1B3u -198.6201229476 3 ^1B3u -198.3341236205 1 ^3B3u -199.2365311427 2 ^3B3u -198.6898768607 3 ^3B3u -198.3814062175 1 ^1B2u -199.2056027858 2 ^1B2u -198.6201229476 3 ^1B2u -198.3341236205 1 ^3B2u -199.2365311427 2 ^3B2u -198.6898768607 3 ^3B2u -198.3814062175 1 ^1B1g -198.9949067893 2 ^1B1g -198.5050376906 3 ^1B1g -198.2307949352 1 ^3B1g -198.9989592565 2 ^3B1g -198.5881732007 3 ^3B1g -198.2636320155 1 ^1B1u -198.8113100343 2 ^1B1u -198.5159955684 3 ^1B1u -198.4798994520 1 ^3B1u -199.2003898132 2 ^3B1u -198.9839974519 3 ^3B1u -198.3709075962 1 ^1B2g -199.1604121185 2 ^1B2g -198.6668654426 3 ^1B2g -198.3894704253 1 ^3B2g -199.1753195333 2 ^3B2g -198.7465924937 3 ^3B2g -198.4183895991 1 ^1B3g -199.1604121185 2 ^1B3g -198.6668654426 3 ^1B3g -198.3894704253 1 ^3B3g -199.1753195333 2 ^3B3g -198.7465924937 3 ^3B3g -198.4183895991 1 ^1Au -198.9867876586 2 ^1Au -198.5159955683 3 ^1Au -198.2834895812 1 ^3Au -198.9851358464 2 ^3Au -198.6018030029 3 ^3Au -198.3100962222 Total SCF energy: -198.6883214469 Total RSTAR energy: -199.2825673836 Total CC3 energy: -199.3108615371 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1593186 | 4.33528 | 34966.398 | 0.06 | | ^1Ag | 2 | 0.1636844 | 4.45408 | 35924.584 | 0.08 | | ^1Ag | 3 | 0.5363183 | 14.59396 | 117708.266 | 8.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8159458 | 22.20301 | 179079.402 | 96.04 | | ^3Ag | 2 | 0.9647750 | 26.25286 | 211743.636 | 96.81 | | ^3Ag | 3 | 0.9880870 | 26.88722 | 216860.033 | 7.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0705302 | 1.91923 | 15479.599 | 81.03 | | ^1B3u | 2 | 0.5364581 | 14.59777 | 117738.935 | 16.18 | | ^1B3u | 3 | 0.9407202 | 25.59830 | 206464.208 | 81.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0457832 | 1.24582 | 10048.255 | 96.04 | | ^3B3u | 2 | 0.4617039 | 12.56360 | 101332.284 | 31.52 | | ^3B3u | 3 | 0.8919767 | 24.27192 | 195766.261 | 95.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0705302 | 1.91923 | 15479.599 | 81.03 | | ^1B2u | 2 | 0.5364581 | 14.59777 | 117738.935 | 16.18 | | ^1B2u | 3 | 0.9407202 | 25.59830 | 206464.208 | 81.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0457832 | 1.24582 | 10048.255 | 96.04 | | ^3B2u | 2 | 0.4617039 | 12.56360 | 101332.284 | 31.52 | | ^3B2u | 3 | 0.8919767 | 24.27192 | 195766.261 | 95.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1593189 | 4.33529 | 34966.461 | 0.03 | | ^1B1g | 2 | 0.5456845 | 14.84883 | 119763.896 | 0.07 | | ^1B1g | 3 | 0.9974940 | 27.14319 | 218924.628 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1530914 | 4.16583 | 33599.679 | 0.11 | | ^3B1g | 2 | 0.4649133 | 12.65094 | 102036.684 | 0.22 | | ^3B1g | 3 | 0.9863404 | 26.83969 | 216476.686 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4464061 | 12.14733 | 97974.806 | 88.13 | | ^1B1u | 2 | 0.5324029 | 14.48742 | 116848.924 | 0.07 | | ^1B1u | 3 | 0.6046712 | 16.45394 | 132709.992 | 8.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0968673 | 2.63589 | 21259.922 | 99.46 | | ^3B1u | 2 | 0.1713557 | 4.66283 | 37608.232 | 0.12 | | ^3B1u | 3 | 0.1727126 | 4.69975 | 37906.040 | 0.67 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1045116 | 2.84391 | 22937.648 | 70.51 | | ^1B2g | 2 | 0.4993537 | 13.58811 | 109595.469 | 26.64 | | ^1B2g | 3 | 0.8880820 | 24.16594 | 194911.465 | 88.03 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0981158 | 2.66987 | 21533.935 | 92.98 | | ^3B2g | 2 | 0.4118640 | 11.20739 | 90393.692 | 49.44 | | ^3B2g | 3 | 0.8593150 | 23.38315 | 188597.831 | 96.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1045116 | 2.84391 | 22937.648 | 70.51 | | ^1B3g | 2 | 0.4993537 | 13.58811 | 109595.469 | 26.64 | | ^1B3g | 3 | 0.8880820 | 24.16594 | 194911.465 | 88.03 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0981158 | 2.66987 | 21533.935 | 92.98 | | ^3B3g | 2 | 0.4118640 | 11.20739 | 90393.692 | 49.44 | | ^3B3g | 3 | 0.8593150 | 23.38315 | 188597.831 | 96.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1696680 | 4.61690 | 37237.832 | 0.03 | | ^1Au | 2 | 0.5324008 | 14.48736 | 116848.463 | 0.07 | | ^1Au | 3 | 0.9955802 | 27.09111 | 218504.588 | 90.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1713558 | 4.66283 | 37608.255 | 0.12 | | ^3Au | 2 | 0.4470317 | 12.16435 | 98112.123 | 0.21 | | ^3Au | 3 | 0.9579903 | 26.06824 | 210254.556 | 17.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1515429059 2 ^1Ag -199.1471770889 3 ^1Ag -198.7745432114 1 ^3Ag -198.4949157372 2 ^3Ag -198.3460865358 3 ^3Ag -198.3227745160 1 ^1B3u -199.2403312925 2 ^1B3u -198.7744034732 3 ^1B3u -198.3701413784 1 ^3B3u -199.2650783178 2 ^3B3u -198.8491576745 3 ^3B3u -198.4188848138 1 ^1B2u -199.2403312925 2 ^1B2u -198.7744034732 3 ^1B2u -198.3701413784 1 ^3B2u -199.2650783178 2 ^3B2u -198.8491576745 3 ^3B2u -198.4188848138 1 ^1B1g -199.1515426167 2 ^1B1g -198.7651770724 3 ^1B1g -198.3133675288 1 ^3B1g -199.1577701333 2 ^3B1g -198.8459481907 3 ^3B1g -198.3245211722 1 ^1B1u -198.8644554710 2 ^1B1u -198.7784586605 3 ^1B1u -198.7061903155 1 ^3B1u -199.2139942031 2 ^3B1u -199.1395058206 3 ^3B1u -199.1381489101 1 ^1B2g -199.2063499235 2 ^1B2g -198.8115078349 3 ^1B2g -198.4227795502 1 ^3B2g -199.2127457103 2 ^3B2g -198.8989975677 3 ^3B2g -198.4515465817 1 ^1B3g -199.2063499235 2 ^1B3g -198.8115078349 3 ^1B3g -198.4227795502 1 ^3B3g -199.2127457103 2 ^3B3g -198.8989975677 3 ^3B3g -198.4515465817 1 ^1Au -199.1411934876 2 ^1Au -198.7784607618 3 ^1Au -198.3152813707 1 ^3Au -199.1395057188 2 ^3Au -198.8638298060 3 ^3Au -198.3528712816 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 27600.210 5423.269 Date and time (Linux) : Wed Oct 9 12:38:37 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 40 minutes 1 second Total wall time used in DALTON: 1 hour 30 minutes 23 seconds Date and time (Linux) : Wed Oct 9 12:38:37 2019 Host name : nazare014.cluster