************************************************************************ *************** 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 10:07:29 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 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.85000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.687537 0.000000 1.000000 0.000000 IC 7.687537 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 65740.04 MHz ( 2.192852 cm-1) @ Nuclear repulsion energy : 47.647058823529 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 0.30 seconds Total CPU time used in HERMIT: 0.32 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 -26.425206 -2.147688 -0.704411 Huckel EHT eigenvalues for symmetry : 2 -0.907639 Huckel EHT eigenvalues for symmetry : 3 -0.907639 Huckel EHT eigenvalues for symmetry : 5 -26.417360 -1.310324 -0.365411 Huckel EHT eigenvalues for symmetry : 6 -0.552361 Huckel EHT eigenvalues for symmetry : 7 -0.552361 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:07:29 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 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.981226 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.975273 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985281 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982110 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982653 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982599 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.233090582943 5.85D-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 -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172 1.86171042 2.76033538 3.40823596 4.67603376 6.56530504 7.81996248 8.68796548 9.16198269 11.58485624 14.09922961 22.04967828 2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245 6.95673192 8.81157389 9.50793922 3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245 6.95673192 8.81157389 9.50793922 4 B1g 1.86171042 6.56530504 8.68796548 5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538 2.59111451 3.12487864 3.75162798 7.67768102 7.92406622 8.72901711 9.03735759 10.85548621 15.13761203 22.19223946 27.44395281 6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830 8.70718051 9.62916952 11.18520131 7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830 8.70718051 9.62916952 11.18520131 8 Au 2.59111451 8.72901711 9.03735759 E(LUMO) : 0.58103719 au (symmetry 5) - E(HOMO) : -0.45833756 au (symmetry 6) ------------------------------------------ gap : 1.03937476 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.137 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.233090582943 @ Nuclear repulsion: 47.647058823529 @ Electronic energy: -245.880149406473 @ Final gradient norm: 0.000000585060 Date and time (Linux) : Wed Oct 9 10:07:29 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 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374 2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555 3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409 4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125 5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752 6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569 7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677 8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820 9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820 10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785 11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136 12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136 13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887 14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674 15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674 16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796 Orbital 8 9 10 11 12 13 1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320 2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988 3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469 4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925 5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273 6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301 7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284 8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898 9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898 10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907 11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841 12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841 13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178 14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884 15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884 16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188 2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329 3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844 4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323 5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813 6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560 7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560 8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408 Orbital 8 1 F :px -0.1076 2 F :px 0.2066 3 F :px 0.0364 4 F :dxz 0.7534 5 F :dxz -0.3808 6 F :fxxx -0.1136 7 F :fxyy -0.1136 8 F :fxzz 0.2148 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188 2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329 3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844 4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323 5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813 6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560 7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560 8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408 Orbital 8 1 F :py -0.1076 2 F :py 0.2066 3 F :py 0.0364 4 F :dyz 0.7534 5 F :dyz -0.3808 6 F :fxxy -0.1136 7 F :fyyy -0.1136 8 F :fyzz 0.2148 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0019 -0.0809 0.8112 2 F :dxy 0.6209 0.1469 -0.3511 3 F :fxyz -0.0141 0.6285 0.0602 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280 2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080 3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894 4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471 5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955 6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408 7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266 8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648 9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648 10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565 11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600 12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600 13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179 14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462 15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462 16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960 Orbital 8 9 10 11 12 1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000 2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000 3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000 4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000 5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000 6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000 7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000 8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066 9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066 10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000 11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722 12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722 13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000 14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107 15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107 16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521 2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675 3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786 4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678 5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390 6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092 7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092 8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137 Orbital 8 1 F :px 0.7064 2 F :px -1.7304 3 F :px -0.3227 4 F :dxz 0.3927 5 F :dxz 1.0699 6 F :fxxx 0.2102 7 F :fxyy 0.2102 8 F :fxzz -0.7182 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521 2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675 3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786 4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678 5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390 6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092 7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092 8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137 Orbital 8 1 F :py 0.7064 2 F :py -1.7304 3 F :py -0.3227 4 F :dyz 0.3927 5 F :dyz 1.0699 6 F :fxxy 0.2102 7 F :fyyy 0.2102 8 F :fyzz -0.7182 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0055 -0.5616 -0.6131 2 F :dxy 0.8429 0.1666 0.5445 3 F :fxyz 0.0002 0.6115 -0.6214 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 10:07:29 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -198.7454221374944154 Iter. 1: Coupled cluster CC2 energy : -198.7453933875647465 Iter. 2: Coupled cluster CC2 energy : -198.7473434895829030 Iter. 3: Coupled cluster CC2 energy : -198.7474823749342647 Iter. 4: Coupled cluster CC2 energy : -198.7474534557284471 Iter. 5: Coupled cluster CC2 energy : -198.7474528386966881 Iter. 6: Coupled cluster CC2 energy : -198.7474531749029438 Iter. 7: Coupled cluster CC2 energy : -198.7474532140179235 Iter. 8: Coupled cluster CC2 energy : -198.7474532074040496 CC2 energy converged to within 0.10D-07 is -198.747453207404 Final 2-norm of the CC vector function: 4.76015386D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total MP2 energy: -198.7454221375 Total CC2 energy: -198.7474532074 +--------------------------------------------+ ! 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. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9888757212 26.9086771864 2 1.0828122502 29.4648201679 3 1.2282577134 33.4225925473 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.758577486169202 @@ 1 2 -197.664640957187828 @@ 1 3 -197.519195494037973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7788 % Double Excitation Contribution : 2.2212 % ||T1||/||T2|| : 6.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.695756 | | 7 7 | 1 1 | 89 | | 0.695756 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.029933 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.029933 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.039967 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.039967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0416 % Double Excitation Contribution : 2.9584 % ||T1||/||T2|| : 5.7273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.659270 | | 7 7 | 1 1 | 89 | | 0.659270 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040489 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065825 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.197019 Printed all double excitations greater than 0.034400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0939 % Double Excitation Contribution : 2.9061 % ||T1||/||T2|| : 5.7802 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 | | 0.950903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.034665 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.046668 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.046668 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.043112 | | 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.034640 | | 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.034640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197073 Printed all double excitations greater than 0.034094 -------------------------- 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. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9231019932 25.1188830027 2 0.9616332204 26.1673710281 3 1.1641863381 31.6791217379 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.824351214176659 @@ 1 2 -197.785819987050616 @@ 1 3 -197.583266869308744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.3014 % / 0.3396 % ||T1||/||T2|| : 12.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.676058 | | 7 7 | 1 1 | 89 | | 0.676058 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2116 % Double Excitation Contribution (+/-): 0.2386 % / 0.5497 % ||T1||/||T2|| : 11.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.696049 | | 7 7 | 1 1 | 89 | | -0.696049 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.031879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0461 % Double Excitation Contribution (+/-): 0.3145 % / 0.6394 % ||T1||/||T2|| : 10.1900 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 | | 0.954766 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022825 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022825 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.026721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019533 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6242270159 16.9860811649 2 1.0347874713 28.1579994564 3 1.2538794979 34.1197967692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.123226191465221 @@ 2 2 -197.712665736134312 @@ 2 3 -197.493573709545444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9966 % Double Excitation Contribution : 3.0034 % ||T1||/||T2|| : 5.6829 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 | | 0.975426 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.045690 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.061386 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.038102 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.053870 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039410 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | 0.035065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8102 % Double Excitation Contribution : 2.1898 % ||T1||/||T2|| : 6.6833 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 | | 0.944813 | | 5 6 | 3 1 | 54 | | -0.237012 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.034957 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.030019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8799 % Double Excitation Contribution : 4.1201 % ||T1||/||T2|| : 4.8240 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 | | -0.961925 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.054917 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.047131 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.053454 | | 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | 0.042774 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.041599 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.056087 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.045186 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.056544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040596 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5922945467 16.1171544751 2 0.9793603709 26.6497513314 3 1.2157190870 33.0813991664 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.155158660726329 @@ 2 2 -197.768092836548533 @@ 2 3 -197.531734120453763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.3183 % / 0.6680 % ||T1||/||T2|| : 10.0195 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 | | 0.973335 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029978 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.024162 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.2235 % / 0.5028 % ||T1||/||T2|| : 11.6912 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 | | 0.939004 | | 5 6 | 3 1 | 54 | | -0.245076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004452 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.006448 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.008325 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004916 | | 4 1 3 1 | 3 9 1 3 | 37 35 | (+) 2349 | 0.003662 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006612 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004452 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006448 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.007611 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.005720 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.005984 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005685 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.005049 | | 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004613 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005580 | | 2 5 1 5 | 3 7 2 2 | 10 74 | (+) 4974 | 0.003741 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.007482 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010112 | | 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.005118 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.003788 | | 2 5 1 5 | 3 9 3 2 | 17 76 | (-) 5117 | 0.003793 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003566 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005370 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003776 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.006112 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.006294 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006836 | | 1 5 2 5 | 10 5 1 2 | 31 72 | (+) 4859 | 0.003522 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.013909 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004012 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005057 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.007584 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003642 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.006375 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005286 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005463 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.005111 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005577 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004484 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.006525 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009654 | | 6 5 5 5 | 4 5 2 2 | 48 72 | (+) 4876 | -0.004044 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012878 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015839 | | 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.003957 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007030 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.006086 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.004974 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.006660 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007118 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.011144 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.009173 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.010639 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.005154 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005523 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.004184 | | 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003553 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003642 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006375 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008914 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.007649 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.004973 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.004543 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.006553 | | 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.005053 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007333 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009134 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004426 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.012538 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010356 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006348 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004519 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014685 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005255 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009373 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.009144 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.005142 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005487 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010807 | | 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | -0.004080 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.004739 | | 2 5 5 1 | 5 8 2 3 | 50 36 | (+) 11814 | 0.004248 | | 1 5 6 1 | 8 2 1 3 | 60 30 | (-) 11416 | -0.003537 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.007578 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008835 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004509 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.008151 | | 6 1 1 5 | 4 8 2 2 | 11 77 | (-) 14563 | -0.003589 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004116 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004239 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004195 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004687 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005135 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006166 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.003523 | | 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003512 | | 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | -0.003576 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.009872 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004180 | | 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005360 | | 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | 0.003622 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004230 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004207 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7848 % Double Excitation Contribution (+/-): 0.3804 % / 0.8348 % ||T1||/||T2|| : 9.0161 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 | | -0.892250 | | 2 1 | 1 3 | 15 | | -0.340986 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.024474 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.022594 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.023097 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.025393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022047 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6242270159 16.9860811649 2 1.0347874713 28.1579994564 3 1.2538794979 34.1197967692 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.123226191465193 @@ 3 2 -197.712665736134312 @@ 3 3 -197.493573709545444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9966 % Double Excitation Contribution : 3.0034 % ||T1||/||T2|| : 5.6829 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 | | 0.975426 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039410 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.045690 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.053870 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.061386 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.038102 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | 0.035065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8102 % Double Excitation Contribution : 2.1898 % ||T1||/||T2|| : 6.6833 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 | | 0.944813 | | 5 7 | 3 1 | 57 | | -0.237012 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.034957 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.030019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8799 % Double Excitation Contribution : 4.1201 % ||T1||/||T2|| : 4.8240 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 | | -0.961925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.053454 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.047131 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.054917 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.056544 | | 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | 0.042774 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.041599 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.045186 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.056087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040596 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5922945467 16.1171544751 2 0.9793603709 26.6497513314 3 1.2157190870 33.0813991664 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.155158660726329 @@ 3 2 -197.768092836548533 @@ 3 3 -197.531734120453763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0137 % Double Excitation Contribution (+/-): 0.3183 % / 0.6680 % ||T1||/||T2|| : 10.0195 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 | | 0.973335 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025631 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029978 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.024162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199011 Printed all double excitations greater than 0.019862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2737 % Double Excitation Contribution (+/-): 0.2235 % / 0.5028 % ||T1||/||T2|| : 11.6912 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 | | 0.939004 | | 5 7 | 3 1 | 57 | | -0.245076 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004452 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006448 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004452 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.006448 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.008325 | | 7 1 5 1 | 6 13 2 3 | 50 39 | (+) 2634 | 0.003662 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006612 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004916 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003642 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006375 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.009173 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.010639 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007118 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.011144 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005685 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.005049 | | 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004613 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005580 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.005154 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.003788 | | 4 5 2 5 | 2 11 1 2 | 23 78 | (+) 5259 | 0.003741 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.007611 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.005720 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.005984 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.007482 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010112 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.007584 | | 1 5 3 5 | 13 13 1 2 | 37 80 | (-) 5409 | 0.003793 | | 7 5 5 5 | 7 9 1 2 | 44 76 | (+) 5144 | 0.003522 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015839 | | 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.003957 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.013909 | | 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.005118 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004012 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003642 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.006375 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004484 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.006525 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009654 | | 5 5 7 5 | 7 9 1 2 | 61 76 | (+) 5161 | -0.004044 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.004974 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.006660 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007030 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.006086 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005523 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.004184 | | 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003553 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006836 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.006112 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (+) 5538 | -0.003566 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005370 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003776 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.005111 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005577 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005286 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005463 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008914 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.007649 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.004973 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012878 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005057 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.006294 | | 7 5 1 1 | 1 7 2 3 | 8 35 | (-) 11704 | -0.003537 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010807 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004509 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.004739 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009134 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.004543 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.006553 | | 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.005053 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007333 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004426 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009373 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.009144 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.005142 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004519 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014685 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005255 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.012538 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010356 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006348 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005487 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008835 | | 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | -0.004080 | | 1 5 7 1 | 11 12 1 3 | 66 40 | (+) 12102 | 0.004248 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.009872 | | 7 1 1 5 | 6 12 3 2 | 20 81 | (-) 14844 | -0.003589 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004239 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.008151 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004195 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.003523 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006166 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004687 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.003523 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004207 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004180 | | 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005360 | | 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | -0.003576 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004116 | | 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003512 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.007578 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005135 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004230 | | 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | -0.003622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.003409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7848 % Double Excitation Contribution (+/-): 0.3804 % / 0.8348 % ||T1||/||T2|| : 9.0161 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 | | -0.892250 | | 3 1 | 1 3 | 15 | | -0.340986 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.024474 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.022594 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.025393 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.023097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022047 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.9847311346 26.7958972470 2 0.9888757435 26.9086777915 3 1.3345183974 36.3140928466 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.762722072808913 @@ 4 2 -197.758577463931374 @@ 4 3 -197.412934810015798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5583 % Double Excitation Contribution : 2.4417 % ||T1||/||T2|| : 6.3209 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 | | 0.693856 | | 7 6 | 1 1 | 30 | | -0.693851 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035969 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035969 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035969 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197543 Printed all double excitations greater than 0.031252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution : 2.6109 % ||T1||/||T2|| : 6.1075 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 | | 0.694366 | | 7 6 | 1 1 | 30 | | 0.694371 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037933 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.041838 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037932 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.032316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9298 % Double Excitation Contribution : 4.0702 % ||T1||/||T2|| : 4.8547 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 | | 0.689914 | | 3 2 | 1 1 | 10 | | 0.689898 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | 0.040908 | | 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | 0.040908 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043594 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040350 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 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 0.9616337694 26.1673859677 2 0.9857202006 26.8228111030 3 1.3210271248 35.9469766438 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.785819438028881 @@ 4 2 -197.761733006768026 @@ 4 3 -197.426426082637164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2117 % Double Excitation Contribution (+/-): 0.2386 % / 0.5497 % ||T1||/||T2|| : 11.2182 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 | | 0.696046 | | 7 6 | 1 1 | 30 | | 0.696051 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005222 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.004777 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (+) 1473 | 0.003577 | | 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005113 | | 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006894 | | 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004997 | | 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005222 | | 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006894 | | 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004997 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (+) 3027 | 0.003577 | | 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005113 | | 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003566 | | 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | 0.004069 | | 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004434 | | 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005539 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.004777 | | 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005539 | | 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003566 | | 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | -0.004069 | | 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004434 | | 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003931 | | 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004249 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007138 | | 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004041 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.004715 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.004715 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007137 | | 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004041 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008481 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012092 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011359 | | 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005158 | | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014970 | | 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.005038 | | 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.004767 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006046 | | 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008523 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007269 | | 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009189 | | 3 5 2 5 | 2 14 1 2 | 11 81 | (-) 8075 | -0.003758 | | 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.003621 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012092 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011359 | | 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005158 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004841 | | 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008779 | | 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004740 | | 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012462 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008481 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006046 | | 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008523 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007269 | | 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009189 | | 7 5 6 5 | 5 12 1 1 | 34 65 | (-) 7410 | -0.003758 | | 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005064 | | 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012462 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016906 | | 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.003621 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004841 | | 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008779 | | 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | 0.004740 | | 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005064 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014969 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016905 | | 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.005037 | | 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | -0.004767 | | 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007855 | | 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.009156 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008791 | | 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004646 | | 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007478 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007402 | | 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.004714 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | -0.003825 | | 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | 0.005690 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | 0.004278 | | 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.006058 | | 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006169 | | 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004136 | | 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007243 | | 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.004714 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.003826 | | 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.005690 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | 0.004278 | | 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.006058 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | 0.012011 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | -0.011893 | | 6 5 3 1 | 3 9 1 3 | 19 37 | (+) 14900 | -0.004555 | | 6 5 3 1 | 3 9 1 3 | 19 37 | (-) 14900 | 0.004053 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (+) 14902 | -0.003564 | | 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004279 | | 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007478 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007402 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.012011 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.011893 | | 3 5 6 1 | 6 7 1 2 | 35 21 | (+) 14228 | -0.004555 | | 3 5 6 1 | 6 7 1 2 | 35 21 | (-) 14228 | 0.004053 | | 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007243 | | 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006169 | | 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004136 | | 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.009156 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008791 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (+) 14230 | -0.003564 | | 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004279 | | 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007855 | | 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004646 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.003912 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.003912 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004449 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.003552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1227 % Double Excitation Contribution (+/-): 0.2561 % / 0.6212 % ||T1||/||T2|| : 10.6298 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 | | 0.699570 | | 7 6 | 1 1 | 30 | | -0.699566 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020111 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6150 % Double Excitation Contribution (+/-): 0.4240 % / 0.9610 % ||T1||/||T2|| : 8.4382 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 | | 0.695381 | | 3 2 | 1 1 | 10 | | 0.695357 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | -0.005034 | | 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005823 | | 8 2 6 1 | 2 1 1 2 | 53 8 | (-) 529 | 0.004746 | | 8 2 6 1 | 3 1 1 2 | 54 8 | (+) 530 | -0.005281 | | 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.020885 | | 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | 0.006808 | | 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | 0.004859 | | 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005824 | | 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | -0.005034 | | 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | 0.005824 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | 0.007564 | | 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | 0.005824 | | 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | -0.005374 | | 3 5 1 6 | 1 5 2 1 | 8 56 | (-) 3748 | -0.004746 | | 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.020886 | | 3 5 1 6 | 1 6 2 1 | 8 57 | (+) 3816 | -0.005281 | | 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | 0.006809 | | 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | 0.004859 | | 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | 0.005374 | | 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.005867 | | 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.006083 | | 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.011879 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.017753 | | 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | 0.017082 | | 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.007376 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | -0.007721 | | 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | 0.008861 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.005571 | | 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.008486 | | 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | -0.005838 | | 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.012406 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.019022 | | 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.012405 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.019022 | | 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.011878 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.017752 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | 0.017082 | | 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.007376 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | -0.007721 | | 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | 0.008861 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.005571 | | 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.008486 | | 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | -0.005839 | | 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.006083 | | 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.005867 | | 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.005851 | | 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012424 | | 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012426 | | 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.005850 | | 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.005962 | | 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.006438 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.007683 | | 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.007220 | | 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006437 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.007683 | | 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.007219 | | 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.005961 | | 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.007355 | | 8 1 1 5 | 2 10 2 1 | 5 66 | (-) 16133 | 0.008534 | | 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | -0.008768 | | 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.020826 | | 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | 0.007207 | | 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | 0.005952 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.010522 | | 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.012813 | | 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | 0.012051 | | 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.020825 | | 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | 0.007207 | | 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | 0.005952 | | 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | 0.014778 | | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018345 | | 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | 0.014778 | | 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014443 | | 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006169 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014640 | | 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.007355 | | 3 1 6 5 | 3 12 1 2 | 32 81 | (-) 16805 | 0.008534 | | 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | -0.008768 | | 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | 0.012051 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011543 | | 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012655 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004867 | | 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005544 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.010522 | | 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.012813 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014640 | | 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012656 | | 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005544 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018345 | | 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014444 | | 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006169 | | 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011545 | | 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.004707 ******************************************************************************* -------------------------- 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. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7636500085 20.7799737823 2 0.8070357722 21.9605604695 3 1.1219387815 30.5295072440 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.983803198938716 @@ 5 2 -197.940417435168001 @@ 5 3 -197.625514425884802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4603 % Double Excitation Contribution : 2.5397 % ||T1||/||T2|| : 6.1947 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 | | 0.696886 | | 3 7 | 1 1 | 90 | | -0.696886 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.033313 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.047682 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037018 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.047682 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.033313 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.037018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1359 % Double Excitation Contribution : 2.8641 % ||T1||/||T2|| : 5.8237 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 | | 0.693036 | | 3 7 | 1 1 | 90 | | 0.693036 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.048963 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.039356 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037078 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.039356 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.048963 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7863 % Double Excitation Contribution : 3.2137 % ||T1||/||T2|| : 5.4879 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 | | 0.968996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.056190 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.051281 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.051281 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.042535 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.052656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035853 ******************************************************************************* -------------------------- 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. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7152308330 19.4624209961 2 0.7452734286 20.2799216074 3 1.0874771239 29.5917578386 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.032222374383224 @@ 5 2 -198.002179778795067 @@ 5 3 -197.659976083481979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2633 % Double Excitation Contribution (+/-): 0.2696 % / 0.4671 % ||T1||/||T2|| : 11.6076 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 | | 0.696929 | | 3 7 | 1 1 | 90 | | 0.696929 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018702 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1660 % Double Excitation Contribution (+/-): 0.2603 % / 0.5736 % ||T1||/||T2|| : 10.9045 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 | | -0.701879 | | 3 7 | 1 1 | 90 | | 0.701879 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019015 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019424 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019015 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9785 % Double Excitation Contribution (+/-): 0.3676 % / 0.6540 % ||T1||/||T2|| : 9.8433 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 | | 0.968225 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.021748 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.023156 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.024876 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.023156 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.024876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020214 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6743017389 18.3486836911 2 0.8395948488 22.8465380107 3 1.1968459068 32.5678338114 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.073151468489300 @@ 6 2 -197.907858358631643 @@ 6 3 -197.550607300554304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2798 % Double Excitation Contribution : 2.7202 % ||T1||/||T2|| : 5.9802 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 | | 0.976896 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | 0.034718 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.037937 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040552 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.035567 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055571 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0558 % Double Excitation Contribution : 2.9442 % ||T1||/||T2|| : 5.7415 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 | | 0.972234 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.062939 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037544 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.052682 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040236 | | 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.035430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5355 % Double Excitation Contribution : 4.4645 % ||T1||/||T2|| : 4.6259 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 | | 0.960883 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.058388 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046801 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057052 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.045198 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.062711 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.054638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042259 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6554564235 17.8358765719 2 0.8299117389 22.5830471871 3 1.1716461554 31.8821136935 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.091996783933524 @@ 6 2 -197.917541468522870 @@ 6 3 -197.575807051976000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.2888 % / 0.6004 % ||T1||/||T2|| : 10.5573 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 | | 0.989024 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019943 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025364 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019530 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0432 % Double Excitation Contribution (+/-): 0.2942 % / 0.6626 % ||T1||/||T2|| : 10.1741 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 | | 0.985210 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029253 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023282 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026424 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.4899 % / 1.0342 % ||T1||/||T2|| : 8.0381 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 | | 0.956466 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.028575 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029261 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.027379 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029700 | | 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.025959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6743017389 18.3486836911 2 0.8395948488 22.8465380107 3 1.1968459068 32.5678338114 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.073151468489272 @@ 7 2 -197.907858358631614 @@ 7 3 -197.550607300554304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2798 % Double Excitation Contribution : 2.7202 % ||T1||/||T2|| : 5.9802 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 | | 0.976896 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | 0.034718 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.037937 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045312 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055571 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.035567 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0558 % Double Excitation Contribution : 2.9442 % ||T1||/||T2|| : 5.7415 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 | | 0.972234 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.052682 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.062939 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037544 | | 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.035430 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5355 % Double Excitation Contribution : 4.4645 % ||T1||/||T2|| : 4.6259 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 | | 0.960883 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.058388 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046801 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057052 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.045198 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.054638 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.062711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042259 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6554564235 17.8358765719 2 0.8299117389 22.5830471871 3 1.1716461554 31.8821136935 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.091996783933496 @@ 7 2 -197.917541468522870 @@ 7 3 -197.575807051976000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1108 % Double Excitation Contribution (+/-): 0.2888 % / 0.6004 % ||T1||/||T2|| : 10.5573 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 | | 0.989024 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019530 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022672 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025364 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199109 Printed all double excitations greater than 0.018860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0432 % Double Excitation Contribution (+/-): 0.2942 % / 0.6626 % ||T1||/||T2|| : 10.1741 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 | | 0.985210 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023282 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026424 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029253 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.4899 % / 1.0342 % ||T1||/||T2|| : 8.0381 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 | | 0.956466 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.028575 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029261 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.027379 | | 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.025959 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7636498326 20.7799689958 2 0.7661942693 20.8492066405 3 1.5600842732 42.4520525593 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.983803374838089 @@ 8 2 -197.981258938136733 @@ 8 3 -197.187368934156495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4603 % Double Excitation Contribution : 2.5397 % ||T1||/||T2|| : 6.1947 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 | | 0.696870 | | 3 6 | 1 1 | 30 | | 0.696902 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.033209 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037126 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.033207 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5360 % Double Excitation Contribution : 2.4640 % ||T1||/||T2|| : 6.2916 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 | | -0.696960 | | 3 6 | 1 1 | 30 | | 0.696990 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032147 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.036922 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032146 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.036920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8748 % Double Excitation Contribution : 4.1252 % ||T1||/||T2|| : 4.8209 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 | | 0.691343 | | 7 2 | 1 1 | 10 | | 0.691334 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.042215 | | 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.042215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040621 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7452744828 20.2799502933 2 0.7678479997 20.8942069338 3 1.5466005231 42.0851410527 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.002178724604590 @@ 8 2 -197.979605207735034 @@ 8 3 -197.200852684328908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.2603 % / 0.5736 % ||T1||/||T2|| : 10.9048 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 | | 0.701883 | | 3 6 | 1 1 | 30 | | 0.701875 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004881 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006269 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.006269 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.004881 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.005918 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005918 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012365 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.012365 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.004942 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004494 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.004942 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.004494 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004400 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004400 | | 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004289 | | 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | -0.004289 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005841 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007159 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008855 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008855 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007159 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007467 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007467 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015230 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004574 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009001 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007418 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007655 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.008029 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007418 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007655 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003898 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007662 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009001 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004215 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004683 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.008029 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004790 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003677 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004287 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004683 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003898 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006313 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003676 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004286 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006313 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004790 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004028 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012497 | | 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004451 | | 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004804 | | 6 1 1 3 | 1 2 3 1 | 15 26 | (+) 5843 | 0.003666 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005256 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005116 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007141 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005063 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005402 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | 0.003898 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.003891 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006325 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.003837 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004635 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004873 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004097 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004953 | | 2 8 5 6 | 7 2 2 1 | 52 53 | (-) 7716 | 0.003719 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.004104 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007443 | | 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004846 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003952 | | 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003793 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004028 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.012497 | | 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.004451 | | 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | 0.004804 | | 7 1 1 2 | 1 8 3 1 | 15 29 | (+) 10671 | 0.003666 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005256 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007142 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005063 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005116 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003898 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003891 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006325 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003837 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004635 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005402 | | 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003793 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004097 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004953 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003952 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004873 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004105 | | 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004846 | | 1 5 7 6 | 11 5 1 1 | 66 56 | (-) 12558 | 0.003719 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005840 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007662 | | 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003832 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011635 | | 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003877 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015229 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015851 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.004573 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | -0.003765 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005136 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009478 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006880 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007469 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004215 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004075 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011635 | | 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | 0.003877 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007549 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003921 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006252 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012050 | | 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003832 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005135 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009478 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006880 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007469 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004674 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012050 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017811 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004075 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007549 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.003921 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004674 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015852 | | 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | -0.003765 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017812 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.2787 % / 0.6181 % ||T1||/||T2|| : 10.5124 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 | | -0.702564 | | 3 6 | 1 1 | 30 | | 0.702589 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004947 | | 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006349 | | 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.006349 | | 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.004947 | | 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006002 | | 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006001 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012566 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.012565 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005216 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004766 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005216 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004767 | | 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004450 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004450 | | 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004373 | | 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | 0.004373 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006053 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007295 | | 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009054 | | 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009054 | | 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007295 | | 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007578 | | 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007578 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015937 | | 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005222 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009147 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007875 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007960 | | 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.009857 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007876 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007960 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004105 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007795 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009146 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004934 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005020 | | 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009857 | | 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004872 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004386 | | 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.003927 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005019 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004105 | | 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.007698 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004387 | | 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003927 | | 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007698 | | 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.004872 | | 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004087 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012710 | | 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004505 | | 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004873 | | 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005304 | | 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005122 | | 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007256 | | 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005122 | | 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004681 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | -0.003942 | | 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.003945 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006402 | | 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003893 | | 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004681 | | 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004919 | | 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 | | 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004919 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.008298 | | 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.006523 | | 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003838 | | 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003838 | | 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004087 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.012709 | | 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.004505 | | 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | -0.004872 | | 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005304 | | 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007256 | | 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005122 | | 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005122 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003941 | | 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003945 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006402 | | 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003893 | | 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004681 | | 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004681 | | 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003838 | | 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004232 | | 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004919 | | 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003838 | | 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004919 | | 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006523 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006053 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007795 | | 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003887 | | 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011806 | | 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003885 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015938 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016645 | | 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005222 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005210 | | 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009606 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006969 | | 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007567 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004934 | | 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004112 | | 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011806 | | 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | -0.003885 | | 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 | | 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003967 | | 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006315 | | 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.013965 | | 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003887 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005210 | | 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009606 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006969 | | 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007567 | | 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004717 | | 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013964 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018199 | | 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004112 | | 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007641 | | 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.003967 | | 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004717 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016643 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.018197 | | 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5959 % Double Excitation Contribution (+/-): 0.4248 % / 0.9793 % ||T1||/||T2|| : 8.3798 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 | | 0.700253 | | 7 2 | 1 1 | 10 | | 0.700266 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 2 1 3 | 3 8 | (-) 675 | -0.008367 | | 5 4 1 1 | 10 2 1 3 | 10 8 | (-) 682 | -0.008366 | | 6 4 2 1 | 4 2 1 3 | 46 8 | (+) 718 | 0.005178 | | 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | 0.008632 | | 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.007246 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (+) 725 | 0.005177 | | 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | 0.008631 | | 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.007246 | | 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.007239 | | 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.007240 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.020444 | | 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.020477 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.020444 | | 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.020477 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | -0.006756 | | 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | -0.006975 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | -0.006756 | | 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | -0.006975 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | -0.004833 | | 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | -0.005892 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | -0.004833 | | 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | -0.005892 | | 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | -0.012999 | | 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | -0.010226 | | 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014628 | | 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005046 | | 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | -0.010227 | | 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | -0.012998 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.010366 | | 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.012703 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.010365 | | 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.012702 | | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020420 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016275 | | 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016690 | | 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.005935 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.005491 | | 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006620 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004969 | | 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005472 | | 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016694 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020417 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.005491 | | 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006621 | | 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005472 | | 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006118 | | 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014137 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.005680 | | 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.005935 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011336 | | 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012245 | | 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012245 | | 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014137 | | 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006118 | | 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005785 | | 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005182 | | 1 3 6 1 | 4 1 1 2 | 56 8 | (-) 4660 | 0.004886 | | 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.008094 | | 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.006610 | | 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005182 | | 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005785 | | 4 2 6 1 | 1 1 1 2 | 53 8 | (-) 9281 | 0.004887 | | 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.008095 | | 8 1 2 2 | 3 6 1 1 | 24 27 | (+) 10544 | 0.005082 | | 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.006610 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014629 | | 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012751 | | 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005047 | | 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | 0.016487 | | 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.006480 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.005465 | | 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.006584 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.008251 | | 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010731 | | 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009866 | | 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | -0.006330 | | 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.013970 | | 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | 0.018444 | | 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.005255 | | 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.013969 | | 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | 0.018445 | | 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.005255 | | 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012750 | | 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | 0.016488 | | 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.006480 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.005466 | | 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.006584 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.008251 | | 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010731 | | 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009866 | | 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | -0.006329 | | 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.005680 | | 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016275 | | 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011335 | | 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.004740 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 : -198.7474532074040496 Iter. 1: Coupled cluster CCSD energy : -198.7475197322285680 Iter. 2: Coupled cluster CCSD energy : -198.7518690214297976 Iter. 3: Coupled cluster CCSD energy : -198.7520654175304458 Iter. 4: Coupled cluster CCSD energy : -198.7520700931929127 Iter. 5: Coupled cluster CCSD energy : -198.7520833454196634 Iter. 6: Coupled cluster CCSD energy : -198.7520830731935746 Iter. 7: Coupled cluster CCSD energy : -198.7520829170276784 Iter. 8: Coupled cluster CCSD energy : -198.7520828730295079 Iter. 9: Coupled cluster CCSD energy : -198.7520828635716441 CCSD energy converged to within 0.10D-07 is -198.752082863572 Final 2-norm of the CC vector function: 2.57114365D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7474532074 Total CCSD energy: -198.7520828636 +--------------------------------------------+ ! 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 0.9890860768 26.9144012515 2 1.0890618533 29.6348805182 3 1.2304314605 33.4817432153 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.762996786808287 @@ 1 2 -197.663021010286485 @@ 1 3 -197.521651403087048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4975 % Double Excitation Contribution : 2.5025 % ||T1||/||T2|| : 6.2417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.693637 | | 7 7 | 1 1 | 89 | | 0.693637 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.034321 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.034321 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.044563 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.044563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9153 % Double Excitation Contribution : 3.0847 % ||T1||/||T2|| : 5.6052 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 | | -0.211123 | | 6 6 | 1 1 | 82 | | 0.653514 | | 7 7 | 1 1 | 89 | | 0.653514 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042148 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.059802 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8251 % Double Excitation Contribution : 3.1749 % ||T1||/||T2|| : 5.5225 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 | | 0.941742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.039540 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043795 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043795 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.048338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035636 -------------------------- 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 0.9230731035 25.1180968739 2 0.9624744498 26.1902620455 3 1.1646222865 31.6909844977 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.829009760046830 @@ 1 2 -197.789608413782673 @@ 1 3 -197.587460577060938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.2915 % / 0.3306 % ||T1||/||T2|| : 12.6390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.674076 | | 7 7 | 1 1 | 89 | | 0.674076 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2202 % Double Excitation Contribution (+/-): 0.1921 % / 0.5876 % ||T1||/||T2|| : 11.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.694626 | | 7 7 | 1 1 | 89 | | -0.694626 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0401 % Double Excitation Contribution (+/-): 0.2571 % / 0.7029 % ||T1||/||T2|| : 10.1575 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 | | 0.952040 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022513 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022513 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.028347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019595 ******************************************************************************* -------------------------- 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 0.6299209012 17.1410196641 2 1.0334523579 28.1216691744 3 1.2550905564 34.1527513495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.122161962385036 @@ 2 2 -197.718630505637151 @@ 2 3 -197.496992307134093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9758 % Double Excitation Contribution : 3.0242 % ||T1||/||T2|| : 5.6627 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 | | 0.974227 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.050932 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062461 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.035426 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049427 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3706 % Double Excitation Contribution : 2.6294 % ||T1||/||T2|| : 6.0854 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 | | 0.940807 | | 5 6 | 3 1 | 54 | | -0.237050 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.041005 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.032512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2509 % Double Excitation Contribution : 4.7491 % ||T1||/||T2|| : 4.4785 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 | | -0.950157 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.058444 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.044880 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.051427 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.049159 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.072346 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.050179 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.061912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043585 ******************************************************************************* -------------------------- 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 0.5970155060 16.2456183122 2 0.9764175451 26.5696729686 3 1.2149969601 33.0617490940 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.155067357603741 @@ 2 2 -197.775665318489359 @@ 2 3 -197.537085903515930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0848 % Double Excitation Contribution (+/-): 0.2468 % / 0.6684 % ||T1||/||T2|| : 10.4049 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 | | 0.971509 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030469 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.020619 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1655 % Double Excitation Contribution (+/-): 0.1983 % / 0.6362 % ||T1||/||T2|| : 10.9008 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 | | 0.935368 | | 5 6 | 3 1 | 54 | | -0.245340 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004613 | | 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.007097 | | 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.007550 | | 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004899 | | 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.007439 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004613 | | 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.007097 | | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.009492 | | 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.009531 | | 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.008203 | | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.004896 | | 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.003819 | | 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004751 | | 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005144 | | 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.008120 | | 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010118 | | 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.004283 | | 2 5 1 5 | 4 9 1 2 | 4 76 | (-) 5104 | 0.004072 | | 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004370 | | 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005431 | | 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003865 | | 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.004637 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.005492 | | 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006275 | | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.012703 | | 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004802 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005526 | | 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.009464 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003781 | | 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.007245 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005102 | | 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005160 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.004618 | | 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005324 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004299 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.005387 | | 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009538 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012095 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.017464 | | 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.004012 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007781 | | 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.007406 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.005356 | | 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.008175 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007288 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.012308 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.008354 | | 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.011426 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.009011 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005002 | | 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.003754 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003781 | | 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.007245 | | 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008556 | | 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.006872 | | 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003963 | | 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.004956 | | 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.007139 | | 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | 0.006441 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.003812 | | 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.007214 | | 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.004796 | | 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007716 | | 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.010233 | | 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004183 | | 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.017462 | | 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010589 | | 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006639 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004538 | | 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014210 | | 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005455 | | 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.010651 | | 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.008812 | | 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004490 | | 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | -0.003753 | | 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005019 | | 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.011211 | | 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.007981 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006728 | | 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.009065 | | 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004810 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.004377 | | 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.011166 | | 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | 0.004873 | | 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004132 | | 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004795 | | 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004634 | | 2 1 5 5 | 6 5 1 2 | 44 74 | (-) 14392 | -0.003856 | | 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004447 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.004219 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005085 | | 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006774 | | 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.004212 | | 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003725 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.003760 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.013682 | | 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | 0.004913 | | 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004175 | | 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005142 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004252 | | 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004371 | | 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004212 | | 6 3 3 5 | 4 2 1 2 | 20 47 | (-) 17910 | -0.005158 | | 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | 0.004335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6444 % Double Excitation Contribution (+/-): 0.3255 % / 1.0302 % ||T1||/||T2|| : 8.5303 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 | | -0.882854 | | 2 1 | 1 3 | 15 | | -0.350994 | | 5 6 | 3 1 | 54 | | 0.201288 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.026569 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.036970 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.025130 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023286 ******************************************************************************* -------------------------- 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 0.6299209012 17.1410196641 2 1.0334523579 28.1216691744 3 1.2550905564 34.1527513495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.122161962385036 @@ 3 2 -197.718630505637151 @@ 3 3 -197.496992307134093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9758 % Double Excitation Contribution : 3.0242 % ||T1||/||T2|| : 5.6627 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 | | 0.974227 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038089 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.050932 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049427 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062461 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.035426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3706 % Double Excitation Contribution : 2.6294 % ||T1||/||T2|| : 6.0854 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 | | 0.940807 | | 5 7 | 3 1 | 57 | | -0.237050 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.041005 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.032512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2509 % Double Excitation Contribution : 4.7491 % ||T1||/||T2|| : 4.4785 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 | | -0.950157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.051427 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.044880 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.058444 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.061912 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.049159 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.050179 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.072346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043585 ******************************************************************************* -------------------------- 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 0.5970155060 16.2456183122 2 0.9764175451 26.5696729686 3 1.2149969601 33.0617490940 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.155067357603741 @@ 3 2 -197.775665318489359 @@ 3 3 -197.537085903515930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0848 % Double Excitation Contribution (+/-): 0.2468 % / 0.6684 % ||T1||/||T2|| : 10.4049 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 | | 0.971509 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023948 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.030469 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.020619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1655 % Double Excitation Contribution (+/-): 0.1983 % / 0.6362 % ||T1||/||T2|| : 10.9008 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 | | 0.935368 | | 5 7 | 3 1 | 57 | | -0.245340 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004613 | | 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.007097 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004613 | | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.007097 | | 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.007550 | | 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.007439 | | 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004899 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003781 | | 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.007245 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.008354 | | 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.011426 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007288 | | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.012308 | | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.004896 | | 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003819 | | 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004751 | | 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005144 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.009011 | | 3 5 1 5 | 3 13 3 2 | 17 80 | (-) 5389 | 0.004072 | | 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004370 | | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.009492 | | 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.009531 | | 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.008203 | | 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.008120 | | 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010118 | | 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.009464 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.017464 | | 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.004012 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.012703 | | 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.004283 | | 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004802 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003781 | | 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.007245 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004299 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.005387 | | 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009538 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.005356 | | 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.008175 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007781 | | 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.007406 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005002 | | 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.003754 | | 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006275 | | 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.004637 | | 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005431 | | 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003865 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.004618 | | 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005324 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005102 | | 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005160 | | 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008556 | | 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.006872 | | 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003963 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012095 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.004956 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.007139 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005526 | | 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | 0.006441 | | 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.005492 | | 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.011211 | | 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004810 | | 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.007981 | | 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.010233 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.003812 | | 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.007214 | | 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.004796 | | 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007716 | | 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004183 | | 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.010651 | | 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.008812 | | 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004490 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004538 | | 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014210 | | 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005455 | | 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.017462 | | 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010589 | | 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006639 | | 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | -0.003753 | | 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005019 | | 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.009065 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.003760 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.013682 | | 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | 0.004913 | | 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004795 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.004377 | | 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.011166 | | 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | 0.004873 | | 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004634 | | 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004212 | | 1 1 7 5 | 5 9 1 2 | 60 78 | (-) 14680 | -0.003856 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.004219 | | 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006774 | | 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004447 | | 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.004212 | | 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004371 | | 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004175 | | 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005142 | | 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004132 | | 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003725 | | 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006728 | | 6 1 3 6 | 4 6 1 1 | 20 58 | (-) 18383 | -0.005158 | | 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | 0.004335 | | 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005085 | | 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6444 % Double Excitation Contribution (+/-): 0.3255 % / 1.0302 % ||T1||/||T2|| : 8.5303 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 | | -0.882854 | | 3 1 | 1 3 | 15 | | -0.350994 | | 5 7 | 3 1 | 57 | | 0.201288 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.026569 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.028351 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.025130 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023286 ******************************************************************************* -------------------------- 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 0.9856794262 26.8217015735 2 0.9890860101 26.9143994374 3 1.3350851320 36.3295144802 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.766403437396832 @@ 4 2 -197.762996853477034 @@ 4 3 -197.416997731560770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3352 % Double Excitation Contribution : 2.6648 % ||T1||/||T2|| : 6.0437 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 | | 0.691839 | | 7 6 | 1 1 | 30 | | -0.691839 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.039317 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.039317 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039317 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.039317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.032649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0366 % Double Excitation Contribution : 2.9634 % ||T1||/||T2|| : 5.7224 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 | | 0.691996 | | 7 6 | 1 1 | 30 | | 0.691996 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.041663 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047242 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041663 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8990 % Double Excitation Contribution : 5.1010 % ||T1||/||T2|| : 4.3132 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 | | 0.685061 | | 3 2 | 1 1 | 10 | | 0.685061 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.064347 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.052009 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.052009 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.064346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045171 ******************************************************************************* -------------------------- 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 0.9624746668 26.1902679510 2 0.9859331388 26.8286054456 3 1.3237780633 36.0218334905 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.789608196758621 @@ 4 2 -197.766149724759117 @@ 4 3 -197.428304800223344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2202 % Double Excitation Contribution (+/-): 0.1921 % / 0.5876 % ||T1||/||T2|| : 11.2803 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 | | 0.694626 | | 7 6 | 1 1 | 30 | | 0.694626 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018419 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1053 % Double Excitation Contribution (+/-): 0.2027 % / 0.6920 % ||T1||/||T2|| : 10.5246 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 | | 0.698239 | | 7 6 | 1 1 | 30 | | -0.698239 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022435 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5695 % Double Excitation Contribution (+/-): 0.3388 % / 1.0918 % ||T1||/||T2|| : 8.3008 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 | | 0.693728 | | 3 2 | 1 1 | 10 | | 0.693405 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.026635 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.026652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023921 ******************************************************************************* -------------------------- 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 0.7648116111 20.8115825968 2 0.8114001653 22.0793216468 3 1.1273596867 30.6770175788 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.987271252512869 @@ 5 2 -197.940682698244046 @@ 5 3 -197.624723176826762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2065 % Double Excitation Contribution : 2.7935 % ||T1||/||T2|| : 5.8989 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 | | 0.695745 | | 3 7 | 1 1 | 90 | | -0.695745 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.050282 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.045318 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.050282 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.045318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9834 % Double Excitation Contribution : 3.0166 % ||T1||/||T2|| : 5.6701 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 | | 0.692358 | | 3 7 | 1 1 | 90 | | 0.692358 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.049786 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.035233 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043275 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.035233 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.049786 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.043275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6602 % Double Excitation Contribution : 3.3398 % ||T1||/||T2|| : 5.3798 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 | | 0.966048 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.060075 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.045464 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.045464 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048888 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.050830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196632 Printed all double excitations greater than 0.036550 ******************************************************************************* -------------------------- 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 0.7156469230 19.4737433811 2 0.7466688995 20.3178943008 3 1.0906578406 29.6783095414 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.036435940547250 @@ 5 2 -198.005413964114467 @@ 5 3 -197.661425022998401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.2361 % / 0.4864 % ||T1||/||T2|| : 11.7220 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 | | 0.696530 | | 3 7 | 1 1 | 90 | | 0.696530 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019520 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1776 % Double Excitation Contribution (+/-): 0.2078 % / 0.6145 % ||T1||/||T2|| : 10.9819 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 | | -0.701634 | | 3 7 | 1 1 | 90 | | 0.701634 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.018325 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020007 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.018325 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0267 % Double Excitation Contribution (+/-): 0.2882 % / 0.6851 % ||T1||/||T2|| : 10.0869 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 | | 0.965440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.023840 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.020006 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.022778 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.020006 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.022778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019731 ******************************************************************************* -------------------------- 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 0.6761044438 18.3977377861 2 0.8413543977 22.8944177733 3 1.2024413840 32.7200944890 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.075978419779005 @@ 6 2 -197.910728465845665 @@ 6 3 -197.549641479608084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution : 2.9731 % ||T1||/||T2|| : 5.7127 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 | | 0.974796 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.040846 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041651 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.034873 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062758 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7899 % Double Excitation Contribution : 3.2101 % ||T1||/||T2|| : 5.4910 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 | | 0.969222 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.036508 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.067871 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.036984 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051140 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9405 % Double Excitation Contribution : 5.0595 % ||T1||/||T2|| : 4.3318 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 | | 0.953933 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.062571 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.053773 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.083824 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.050846 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.061659 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.048555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 ******************************************************************************* -------------------------- 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 0.6573838360 17.8883241341 2 0.8314049678 22.6236800124 3 1.1762188496 32.0065430307 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.094699027597500 @@ 6 2 -197.920677895790618 @@ 6 3 -197.575864014000587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1215 % Double Excitation Contribution (+/-): 0.2388 % / 0.6397 % ||T1||/||T2|| : 10.6223 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 | | 0.988459 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022114 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027651 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.023374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0520 % Double Excitation Contribution (+/-): 0.2347 % / 0.7133 % ||T1||/||T2|| : 10.2218 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 | | 0.983902 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030713 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.020387 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026322 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4190 % Double Excitation Contribution (+/-): 0.3855 % / 1.1955 % ||T1||/||T2|| : 7.8900 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 | | 0.950325 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.026068 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.032665 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.027464 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.040353 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 ******************************************************************************* -------------------------- 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 0.6761044438 18.3977377861 2 0.8413543977 22.8944177733 3 1.2024413840 32.7200944890 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.075978419779005 @@ 7 2 -197.910728465845665 @@ 7 3 -197.549641479608084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution : 2.9731 % ||T1||/||T2|| : 5.7127 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 | | 0.974796 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.040846 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045228 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062758 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.034873 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7899 % Double Excitation Contribution : 3.2101 % ||T1||/||T2|| : 5.4910 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 | | 0.969222 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.036508 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051140 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.067871 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.036984 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196764 Printed all double excitations greater than 0.035834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9405 % Double Excitation Contribution : 5.0595 % ||T1||/||T2|| : 4.3318 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 | | 0.953933 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.062571 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.053773 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.083824 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.050846 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.048555 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.061659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 ******************************************************************************* -------------------------- 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 0.6573838360 17.8883241341 2 0.8314049678 22.6236800124 3 1.1762188496 32.0065430307 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.094699027597500 @@ 7 2 -197.920677895790618 @@ 7 3 -197.575864014000587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1215 % Double Excitation Contribution (+/-): 0.2388 % / 0.6397 % ||T1||/||T2|| : 10.6223 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 | | 0.988459 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.023374 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027651 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0520 % Double Excitation Contribution (+/-): 0.2347 % / 0.7133 % ||T1||/||T2|| : 10.2218 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 | | 0.983902 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.020387 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026322 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030713 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4190 % Double Excitation Contribution (+/-): 0.3855 % / 1.1955 % ||T1||/||T2|| : 7.8900 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 | | 0.950325 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.026068 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.032665 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.027464 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.040353 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025147 ******************************************************************************* -------------------------- 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 0.7648116250 20.8115829757 2 0.7674898195 20.8844603545 3 1.5605514145 42.4647641183 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.987271238586459 @@ 8 2 -197.984593044114831 @@ 8 3 -197.191531449111864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2065 % Double Excitation Contribution : 2.7935 % ||T1||/||T2|| : 5.8990 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 | | 0.695745 | | 3 6 | 1 1 | 30 | | 0.695745 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.034313 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.041408 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034313 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3366 % Double Excitation Contribution : 2.6634 % ||T1||/||T2|| : 6.0454 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 | | -0.696023 | | 3 6 | 1 1 | 30 | | 0.696023 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032950 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040884 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032950 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.032640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0128 % Double Excitation Contribution : 4.9872 % ||T1||/||T2|| : 4.3648 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 | | 0.687889 | | 7 2 | 1 1 | 10 | | 0.687884 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.059648 | | 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.059648 | | 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.046218 | | 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.046217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194949 Printed all double excitations greater than 0.044664 ******************************************************************************* -------------------------- 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 0.7466690472 20.3178983206 2 0.7690590569 20.9271614764 3 1.5476463004 42.1135981006 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.005413816388909 @@ 8 2 -197.983023806710293 @@ 8 3 -197.204436563199522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1777 % Double Excitation Contribution (+/-): 0.2079 % / 0.6145 % ||T1||/||T2|| : 10.9820 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 | | 0.701634 | | 3 6 | 1 1 | 30 | | 0.701634 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019693 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1054 % Double Excitation Contribution (+/-): 0.2271 % / 0.6675 % ||T1||/||T2|| : 10.5252 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 | | -0.702323 | | 3 6 | 1 1 | 30 | | 0.702323 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019928 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4635 % Double Excitation Contribution (+/-): 0.3370 % / 1.1996 % ||T1||/||T2|| : 8.0051 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 | | 0.699461 | | 7 2 | 1 1 | 10 | | 0.699461 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.030738 | | 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.030738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024791 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 : -198.7520828635716441 Iter. 1: Coupled cluster CC3 energy : -198.7624773887131937 Iter. 2: Coupled cluster CC3 energy : -198.7622919320261872 Iter. 3: Coupled cluster CC3 energy : -198.7624040293171674 Iter. 4: Coupled cluster CC3 energy : -198.7624225629222678 Iter. 5: Coupled cluster CC3 energy : -198.7624196397916876 Iter. 6: Coupled cluster CC3 energy : -198.7624197307870020 Iter. 7: Coupled cluster CC3 energy : -198.7624197797131558 Iter. 8: Coupled cluster CC3 energy : -198.7624197641500530 Iter. 9: Coupled cluster CC3 energy : -198.7624197632839014 CC3 energy converged to within 0.10D-07 is -198.762419763284 Final 2-norm of the CC vector function: 5.78832599D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7520828636 Total CC3 energy: -198.7624197633 +--------------------------------------------+ ! 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= 1.230431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9908432523 26.9622164289 2 1.0899484121 29.6590050100 3 1.2305881359 33.4860065707 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.771576511030844 @@ 1 2 -197.672471351210021 @@ 1 3 -197.531831627363772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.691835 | | 7 7 | 1 1 | 89 | | 0.691835 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0794 % Double Excitation Contribution : 3.9206 % ||T1||/||T2|| : 4.9504 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 | | -0.208233 | | 6 6 | 1 1 | 82 | | 0.651253 | | 7 7 | 1 1 | 89 | | 0.651253 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 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 | | 0.938284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 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= 1.230588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990844 26.962224 2 1.089949 29.659015 3 1.230588 33.486015 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.531831332090036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0180 % Double Excitation Contribution : 2.9820 % ||T1||/||T2|| : 5.7039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.691835 | | 7 7 | 1 1 | 89 | | 0.691835 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0794 % Double Excitation Contribution : 3.9206 % ||T1||/||T2|| : 4.9504 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 | | -0.208233 | | 6 6 | 1 1 | 82 | | 0.651253 | | 7 7 | 1 1 | 89 | | 0.651253 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.4860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 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 | | 0.938284 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 | | 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 | | 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 | | 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 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= 1.089949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990703 26.958401 2 1.089753 29.653701 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= 1.089753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990703 26.958393 2 1.089753 29.653689 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.672666722388328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0346 % Double Excitation Contribution : 2.9654 % ||T1||/||T2|| : 5.7203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.691898 | | 7 7 | 1 1 | 89 | | 0.691898 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037130 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037130 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050622 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1111 % Double Excitation Contribution : 3.8889 % ||T1||/||T2|| : 4.9713 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 | | -0.208096 | | 6 6 | 1 1 | 82 | | 0.651434 | | 7 7 | 1 1 | 89 | | 0.651434 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049264 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.071804 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.196073 Printed all double excitations greater than 0.039441 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.990703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.990612 26.955932 Converged root to diff. 0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.771807468792161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0455 % Double Excitation Contribution : 2.9545 % ||T1||/||T2|| : 5.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.691939 | | 7 7 | 1 1 | 89 | | 0.691939 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037055 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037055 | | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050457 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197023 Printed all double excitations greater than 0.034377 -------------------------- 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= 1.164622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9262217366 25.2037755383 2 0.9648575930 26.2551106722 3 1.1659353124 31.7267137509 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.836198026683206 @@ 1 2 -197.797562170239900 @@ 1 3 -197.596484450839114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2639 % Double Excitation Contribution (+/-): 0.3570 % / 0.3792 % ||T1||/||T2|| : 11.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.673729 | | 7 7 | 1 1 | 89 | | 0.673729 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.2274 % / 0.7017 % ||T1||/||T2|| : 10.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.693989 | | 7 7 | 1 1 | 89 | | -0.693989 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8134 % Double Excitation Contribution (+/-): 0.3236 % / 0.8630 % ||T1||/||T2|| : 9.1254 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 | | 0.951745 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.165935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926224 25.203851 2 0.964860 26.255189 3 1.165939 31.726804 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.596481147759505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2639 % Double Excitation Contribution (+/-): 0.3570 % / 0.3792 % ||T1||/||T2|| : 11.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.673729 | | 7 7 | 1 1 | 89 | | 0.673729 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199263 Printed all double excitations greater than 0.017160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0709 % Double Excitation Contribution (+/-): 0.2274 % / 0.7017 % ||T1||/||T2|| : 10.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.693989 | | 7 7 | 1 1 | 89 | | -0.693989 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8134 % Double Excitation Contribution (+/-): 0.3236 % / 0.8630 % ||T1||/||T2|| : 9.1254 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 | | 0.951745 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021786 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= 0.964860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925968 25.196877 2 0.964633 26.249001 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= 0.964633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925968 25.196866 2 0.964633 26.248989 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.797787132814818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2693 % Double Excitation Contribution (+/-): 0.3535 % / 0.3772 % ||T1||/||T2|| : 11.6554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.673757 | | 7 7 | 1 1 | 89 | | 0.673757 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0779 % Double Excitation Contribution (+/-): 0.2259 % / 0.6962 % ||T1||/||T2|| : 10.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.694023 | | 7 7 | 1 1 | 89 | | -0.694023 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019205 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.925968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925928 25.195786 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.836491627381605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2702 % Double Excitation Contribution (+/-): 0.3530 % / 0.3768 % ||T1||/||T2|| : 11.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.673761 | | 7 7 | 1 1 | 89 | | 0.673761 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017085 ******************************************************************************* -------------------------- 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= 1.255091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6328375198 17.2203848924 2 1.0325260578 28.0964632646 3 1.2540498748 34.1244329606 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.129582243533179 @@ 2 2 -197.729893705520709 @@ 2 3 -197.508369888522083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1927 % Double Excitation Contribution : 3.8073 % ||T1||/||T2|| : 5.0264 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 | | 0.969970 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061546 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution : 3.1553 % ||T1||/||T2|| : 5.5401 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 | | 0.937831 | | 5 6 | 3 1 | 54 | | -0.237579 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052761 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3352 % Double Excitation Contribution : 6.6648 % ||T1||/||T2|| : 3.7422 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 | | -0.942219 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 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= 1.254050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632835 17.220311 2 1.032526 28.096471 3 1.254049 34.124403 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.508371002098187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1927 % Double Excitation Contribution : 3.8073 % ||T1||/||T2|| : 5.0264 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 | | 0.969970 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061547 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution : 3.1553 % ||T1||/||T2|| : 5.5401 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 | | 0.937832 | | 5 6 | 3 1 | 54 | | -0.237579 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052760 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3352 % Double Excitation Contribution : 6.6648 % ||T1||/||T2|| : 3.7422 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 | | -0.942219 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 | | 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 | | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 | | 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 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= 1.032526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632427 17.209223 2 1.032649 28.099804 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= 1.032649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632428 17.209231 2 1.032649 28.099803 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.729770976225694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2448 % Double Excitation Contribution : 3.7552 % ||T1||/||T2|| : 5.0626 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 | | 0.970275 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057709 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073978 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041020 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060640 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8748 % Double Excitation Contribution : 3.1252 % ||T1||/||T2|| : 5.5675 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 | | 0.938066 | | 5 6 | 3 1 | 54 | | -0.237452 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.051897 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.038895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035357 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631854 17.193612 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631853 17.193585 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.130567123232936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3218 % Double Excitation Contribution : 3.6782 % ||T1||/||T2|| : 5.1174 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 | | 0.970728 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057057 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.072660 | | 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040439 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.059313 | | 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.042949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038357 ******************************************************************************* -------------------------- 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= 1.214997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6003370684 16.3360026231 2 0.9756028771 26.5475047240 3 1.2141214142 33.0379242790 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.162082694907951 @@ 2 2 -197.786816886223306 @@ 2 3 -197.548298349095120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.3136 % / 0.8403 % ||T1||/||T2|| : 9.2555 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 | | 0.969648 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2407 % / 0.7719 % ||T1||/||T2|| : 9.8869 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 | | 0.933669 | | 5 6 | 3 1 | 54 | | -0.246210 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9106 % Double Excitation Contribution (+/-): 0.4763 % / 1.6132 % ||T1||/||T2|| : 6.8454 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 | | -0.888577 | | 2 1 | 1 3 | 15 | | -0.329899 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028910 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= 1.214121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600334 16.335913 2 0.975602 26.547492 3 1.214119 33.037858 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.548300778269407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.3136 % / 0.8403 % ||T1||/||T2|| : 9.2555 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 | | 0.969649 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2407 % / 0.7719 % ||T1||/||T2|| : 9.8869 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 | | 0.933670 | | 5 6 | 3 1 | 54 | | -0.246211 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9106 % Double Excitation Contribution (+/-): 0.4763 % / 1.6132 % ||T1||/||T2|| : 6.8454 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 | | -0.888578 | | 2 1 | 1 3 | 15 | | -0.329899 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028910 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= 0.975602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599906 16.324272 2 0.975705 26.550279 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= 0.975705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599906 16.324281 2 0.975705 26.550280 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.786714889235782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8628 % Double Excitation Contribution (+/-): 0.3089 % / 0.8283 % ||T1||/||T2|| : 9.3240 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 | | 0.969830 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036227 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025660 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9981 % Double Excitation Contribution (+/-): 0.2380 % / 0.7639 % ||T1||/||T2|| : 9.9403 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 | | 0.933861 | | 5 6 | 3 1 | 54 | | -0.246186 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020019 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599376 16.309856 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599375 16.309819 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 -198.163044941513903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.3027 % / 0.8126 % ||T1||/||T2|| : 9.4158 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 | | 0.970053 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.035615 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025087 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 ******************************************************************************* -------------------------- 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= 1.255091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6328375198 17.2203848924 2 1.0325260578 28.0964632646 3 1.2540498748 34.1244329606 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.129582243533179 @@ 3 2 -197.729893705520709 @@ 3 3 -197.508369888522054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1927 % Double Excitation Contribution : 3.8073 % ||T1||/||T2|| : 5.0264 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 | | 0.969970 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061546 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution : 3.1553 % ||T1||/||T2|| : 5.5401 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 | | 0.937831 | | 5 7 | 3 1 | 57 | | -0.237579 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3352 % Double Excitation Contribution : 6.6648 % ||T1||/||T2|| : 3.7422 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 | | -0.942219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 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= 1.254050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632835 17.220311 2 1.032526 28.096471 3 1.254049 34.124403 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.508371002098158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1927 % Double Excitation Contribution : 3.8073 % ||T1||/||T2|| : 5.0264 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 | | 0.969970 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061547 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution : 3.1553 % ||T1||/||T2|| : 5.5401 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 | | 0.937832 | | 5 7 | 3 1 | 57 | | -0.237579 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3352 % Double Excitation Contribution : 6.6648 % ||T1||/||T2|| : 3.7422 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 | | -0.942219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 | | 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 | | 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 | | 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051632 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= 1.032526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632427 17.209223 2 1.032649 28.099804 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= 1.032649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632428 17.209231 2 1.032649 28.099803 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.729770976225723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2448 % Double Excitation Contribution : 3.7552 % ||T1||/||T2|| : 5.0626 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 | | 0.970275 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043541 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057709 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060640 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073978 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8748 % Double Excitation Contribution : 3.1252 % ||T1||/||T2|| : 5.5675 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 | | 0.938066 | | 5 7 | 3 1 | 57 | | -0.237452 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.038895 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.051897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035357 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631854 17.193612 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631853 17.193585 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.130567123232936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3218 % Double Excitation Contribution : 3.6782 % ||T1||/||T2|| : 5.1174 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 | | 0.970728 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.042949 | | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057057 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.059313 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.072660 | | 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038357 ******************************************************************************* -------------------------- 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= 1.214997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6003370684 16.3360026231 2 0.9756028771 26.5475047240 3 1.2141214142 33.0379242790 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.162082694907980 @@ 3 2 -197.786816886223306 @@ 3 3 -197.548298349095091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.3136 % / 0.8403 % ||T1||/||T2|| : 9.2555 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 | | 0.969648 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2407 % / 0.7719 % ||T1||/||T2|| : 9.8869 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 | | 0.933669 | | 5 7 | 3 1 | 57 | | -0.246210 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9106 % Double Excitation Contribution (+/-): 0.4763 % / 1.6132 % ||T1||/||T2|| : 6.8454 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 | | -0.888577 | | 3 1 | 1 3 | 15 | | -0.329899 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028910 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= 1.214121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600334 16.335913 2 0.975602 26.547492 3 1.214119 33.037858 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.548300778269379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8461 % Double Excitation Contribution (+/-): 0.3136 % / 0.8403 % ||T1||/||T2|| : 9.2555 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 | | 0.969649 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9874 % Double Excitation Contribution (+/-): 0.2407 % / 0.7719 % ||T1||/||T2|| : 9.8869 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 | | 0.933670 | | 5 7 | 3 1 | 57 | | -0.246211 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9106 % Double Excitation Contribution (+/-): 0.4763 % / 1.6132 % ||T1||/||T2|| : 6.8454 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 | | -0.888578 | | 3 1 | 1 3 | 15 | | -0.329899 | +-----------------------------------------------------------------------------+ | 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028910 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= 0.975602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599906 16.324272 2 0.975705 26.550279 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= 0.975705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599906 16.324281 2 0.975705 26.550280 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.786714889235782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8628 % Double Excitation Contribution (+/-): 0.3089 % / 0.8283 % ||T1||/||T2|| : 9.3240 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 | | 0.969830 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029103 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036227 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9981 % Double Excitation Contribution (+/-): 0.2380 % / 0.7639 % ||T1||/||T2|| : 9.9403 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 | | 0.933861 | | 5 7 | 3 1 | 57 | | -0.246186 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.022615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020019 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599376 16.309856 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599375 16.309819 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 -198.163044941513931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.3027 % / 0.8126 % ||T1||/||T2|| : 9.4158 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 | | 0.970053 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028538 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.035615 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021122 ******************************************************************************* -------------------------- 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= 1.335085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9879417210 26.8832617484 2 0.9909579376 26.9653371759 3 1.3330566939 36.2743178702 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.774478042240503 @@ 4 2 -197.771461825684582 @@ 4 3 -197.429363069426870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8026 % Double Excitation Contribution : 3.1974 % ||T1||/||T2|| : 5.5023 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 | | 0.689849 | | 7 6 | 1 1 | 30 | | -0.689849 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4155 % Double Excitation Contribution : 3.5845 % ||T1||/||T2|| : 5.1863 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 | | 0.689682 | | 7 6 | 1 1 | 30 | | 0.689682 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2235 % Double Excitation Contribution : 8.7765 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.671588 | | 3 2 | 1 1 | 10 | | 0.671588 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086249 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094574 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091822 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091822 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191022 Printed all double excitations greater than 0.059250 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.333057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987938 26.883174 2 0.990955 26.965258 3 1.333059 36.274382 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.429360711237791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8026 % Double Excitation Contribution : 3.1974 % ||T1||/||T2|| : 5.5023 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 | | 0.689849 | | 7 6 | 1 1 | 30 | | -0.689849 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4155 % Double Excitation Contribution : 3.5845 % ||T1||/||T2|| : 5.1863 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 | | 0.689682 | | 7 6 | 1 1 | 30 | | 0.689682 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2247 % Double Excitation Contribution : 8.7753 % ||T1||/||T2|| : 3.2242 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 | | 0.671593 | | 3 2 | 1 1 | 10 | | 0.671593 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086242 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094569 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091812 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091812 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191023 Printed all double excitations greater than 0.059246 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= 0.990955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987557 26.872783 2 0.990612 26.955926 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= 0.990612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987556 26.872771 2 0.990612 26.955915 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.771808084404256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8474 % Double Excitation Contribution : 3.1526 % ||T1||/||T2|| : 5.5426 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 | | 0.690017 | | 7 6 | 1 1 | 30 | | -0.690017 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4690 % Double Excitation Contribution : 3.5310 % ||T1||/||T2|| : 5.2269 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 | | 0.689880 | | 7 6 | 1 1 | 30 | | 0.689880 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047627 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.052994 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047627 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.052994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.037582 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.987556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.987552 26.872664 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.774867507877531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8474 % Double Excitation Contribution : 3.1526 % ||T1||/||T2|| : 5.5426 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 | | 0.690017 | | 7 6 | 1 1 | 30 | | -0.690017 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035511 ******************************************************************************* -------------------------- 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= 1.323778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9650566227 26.2605265435 2 0.9882495625 26.8916385412 3 1.3236818366 36.0192150271 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.797363140628022 @@ 4 2 -197.774170200759073 @@ 4 3 -197.438737926697030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0646 % Double Excitation Contribution (+/-): 0.2289 % / 0.7066 % ||T1||/||T2|| : 10.2909 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 | | 0.693964 | | 7 6 | 1 1 | 30 | | 0.693967 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9096 % Double Excitation Contribution (+/-): 0.2440 % / 0.8464 % ||T1||/||T2|| : 9.5241 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 | | 0.697474 | | 7 6 | 1 1 | 30 | | -0.697477 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.4382 % / 1.6435 % ||T1||/||T2|| : 6.8583 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 | | 0.691204 | | 3 2 | 1 1 | 10 | | 0.691150 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.323682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.965056 26.260520 2 0.988249 26.891632 3 1.323682 36.019207 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.438738228918936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0646 % Double Excitation Contribution (+/-): 0.2289 % / 0.7066 % ||T1||/||T2|| : 10.2909 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 | | 0.693964 | | 7 6 | 1 1 | 30 | | 0.693967 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9096 % Double Excitation Contribution (+/-): 0.2440 % / 0.8464 % ||T1||/||T2|| : 9.5241 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 | | 0.697474 | | 7 6 | 1 1 | 30 | | -0.697477 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution (+/-): 0.4382 % / 1.6435 % ||T1||/||T2|| : 6.8583 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 | | 0.691204 | | 3 2 | 1 1 | 10 | | 0.691150 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 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= 0.988249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964659 26.249695 2 0.987885 26.881705 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= 0.987885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964658 26.249676 2 0.987884 26.881685 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.774535991559844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0772 % Double Excitation Contribution (+/-): 0.2261 % / 0.6967 % ||T1||/||T2|| : 10.3617 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 | | 0.694021 | | 7 6 | 1 1 | 30 | | 0.694021 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021207 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9261 % Double Excitation Contribution (+/-): 0.2408 % / 0.8331 % ||T1||/||T2|| : 9.5977 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 | | 0.697537 | | 7 6 | 1 1 | 30 | | -0.697537 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025355 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020726 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.964637 26.249104 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.797782916713203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0780 % Double Excitation Contribution (+/-): 0.2259 % / 0.6962 % ||T1||/||T2|| : 10.3661 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 | | 0.694024 | | 7 6 | 1 1 | 30 | | 0.694024 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021193 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019204 ******************************************************************************* -------------------------- 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= 1.127360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7669497714 20.8697648985 2 0.8134315496 22.1345984238 3 1.1290248038 30.7223277201 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.995469991914774 @@ 5 2 -197.948988213717257 @@ 5 3 -197.633394959435066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6438 % Double Excitation Contribution : 3.3562 % ||T1||/||T2|| : 5.3661 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 | | 0.693687 | | 3 7 | 1 1 | 90 | | -0.693687 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.036640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3259 % Double Excitation Contribution : 3.6741 % ||T1||/||T2|| : 5.1203 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 | | 0.690075 | | 3 7 | 1 1 | 90 | | 0.690075 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8035 % Double Excitation Contribution : 4.1965 % ||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 | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.961644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 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= 1.129025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766953 20.869840 2 0.813435 22.134694 3 1.129028 30.722422 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.633391484653146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6438 % Double Excitation Contribution : 3.3562 % ||T1||/||T2|| : 5.3661 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 | | 0.693687 | | 3 7 | 1 1 | 90 | | -0.693687 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.036640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3259 % Double Excitation Contribution : 3.6741 % ||T1||/||T2|| : 5.1203 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 | | 0.690075 | | 3 7 | 1 1 | 90 | | 0.690075 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8035 % Double Excitation Contribution : 4.1965 % ||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 | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.961644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 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= 0.813435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766590 20.859974 2 0.812968 22.121978 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= 0.812968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766589 20.859957 2 0.812967 22.121956 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.949452812867008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6878 % Double Excitation Contribution : 3.3122 % ||T1||/||T2|| : 5.4029 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 | | 0.693847 | | 3 7 | 1 1 | 90 | | -0.693847 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055414 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050493 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055414 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3787 % Double Excitation Contribution : 3.6213 % ||T1||/||T2|| : 5.1589 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 | | 0.690268 | | 3 7 | 1 1 | 90 | | 0.690268 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055440 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040246 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.048695 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040246 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055440 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.048695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038059 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766547 20.858803 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.995872833939444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6934 % Double Excitation Contribution : 3.3066 % ||T1||/||T2|| : 5.4076 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 | | 0.693868 | | 3 7 | 1 1 | 90 | | -0.693868 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055357 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050441 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055357 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036368 ******************************************************************************* -------------------------- 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= 1.090658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7188128909 19.5598937491 2 0.7492176947 20.3872505485 3 1.0927971392 29.7365228176 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.043606872392445 @@ 5 2 -198.013202068541688 @@ 5 3 -197.669622624109792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1274 % Double Excitation Contribution (+/-): 0.2852 % / 0.5874 % ||T1||/||T2|| : 10.6582 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 | | 0.696015 | | 3 7 | 1 1 | 90 | | 0.696015 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0042 % Double Excitation Contribution (+/-): 0.2522 % / 0.7436 % ||T1||/||T2|| : 9.9710 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 | | -0.700974 | | 3 7 | 1 1 | 90 | | 0.700974 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.3710 % / 0.8523 % ||T1||/||T2|| : 8.9862 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 | | 0.964134 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 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= 1.092797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718818 19.560042 2 0.749223 20.387400 3 1.092803 29.736695 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.669616304916048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1274 % Double Excitation Contribution (+/-): 0.2852 % / 0.5874 % ||T1||/||T2|| : 10.6582 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 | | 0.696015 | | 3 7 | 1 1 | 90 | | 0.696015 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0042 % Double Excitation Contribution (+/-): 0.2522 % / 0.7436 % ||T1||/||T2|| : 9.9710 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 | | -0.700974 | | 3 7 | 1 1 | 90 | | 0.700974 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7768 % Double Excitation Contribution (+/-): 0.3710 % / 0.8523 % ||T1||/||T2|| : 8.9862 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 | | 0.964134 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022120 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= 0.749223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718350 19.547297 2 0.748798 20.375829 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= 0.748798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718349 19.547273 2 0.748797 20.375805 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.013622702575219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1401 % Double Excitation Contribution (+/-): 0.2810 % / 0.5789 % ||T1||/||T2|| : 10.7372 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 | | 0.696061 | | 3 7 | 1 1 | 90 | | 0.696061 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022530 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2485 % / 0.7328 % ||T1||/||T2|| : 10.0453 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 | | -0.701028 | | 3 7 | 1 1 | 90 | | 0.701028 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020602 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023190 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020602 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.718349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718316 19.546372 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.044103799275177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1410 % Double Excitation Contribution (+/-): 0.2807 % / 0.5783 % ||T1||/||T2|| : 10.7433 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 | | 0.696065 | | 3 7 | 1 1 | 90 | | 0.696065 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022510 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199139 Printed all double excitations greater than 0.018536 ******************************************************************************* -------------------------- 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= 1.202441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6781393364 18.4531100296 2 0.8434834644 22.9523526250 3 1.2007101378 32.6729848836 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.084280426923584 @@ 6 2 -197.918936298865759 @@ 6 3 -197.561709625516670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 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 | | 0.971651 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9973 % Double Excitation Contribution : 4.0027 % ||T1||/||T2|| : 4.8973 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 | | 0.965485 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1665 % Double Excitation Contribution : 7.8335 % ||T1||/||T2|| : 3.4301 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 | | 0.939218 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055977 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= 1.200710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678136 18.453017 2 0.843480 22.952260 3 1.200709 32.672952 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.561710815876921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 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 | | 0.971651 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9973 % Double Excitation Contribution : 4.0027 % ||T1||/||T2|| : 4.8973 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 | | 0.965485 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1665 % Double Excitation Contribution : 7.8335 % ||T1||/||T2|| : 3.4301 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 | | 0.939219 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 | | 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 | | 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055977 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= 0.843480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677660 18.440064 2 0.843020 22.939747 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= 0.843020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677659 18.440044 2 0.843019 22.939727 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.919400265755655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4198 % Double Excitation Contribution : 3.5802 % ||T1||/||T2|| : 5.1896 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 | | 0.971938 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045680 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046371 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039759 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072311 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution : 3.9280 % ||T1||/||T2|| : 4.9456 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 | | 0.965839 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040542 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077844 | | 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.041592 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.060379 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677480 18.435162 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677479 18.435155 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.084940276204350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4441 % Double Excitation Contribution : 3.5559 % ||T1||/||T2|| : 5.2079 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 | | 0.972059 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045492 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046172 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039546 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071887 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037714 ******************************************************************************* -------------------------- 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= 1.176219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6600102238 17.9597917833 2 0.8342371027 22.7007463246 3 1.1748741906 31.9699529975 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.102409539448104 @@ 6 2 -197.928182660555336 @@ 6 3 -197.587545572730079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.2942 % / 0.7872 % ||T1||/||T2|| : 9.5642 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 | | 0.987496 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2941 % / 0.8916 % ||T1||/||T2|| : 9.1287 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 | | 0.982819 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5628 % Double Excitation Contribution (+/-): 0.5561 % / 1.8811 % ||T1||/||T2|| : 6.3270 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 | | 0.945654 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031223 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= 1.174874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660006 17.959680 2 0.834233 22.700628 3 1.174870 31.969833 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.587549993593143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.2942 % / 0.7872 % ||T1||/||T2|| : 9.5642 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 | | 0.987496 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2941 % / 0.8916 % ||T1||/||T2|| : 9.1287 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 | | 0.982819 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5628 % Double Excitation Contribution (+/-): 0.5561 % / 1.8811 % ||T1||/||T2|| : 6.3270 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 | | 0.945654 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 | | 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031223 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= 0.834233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659510 17.946178 2 0.833743 22.687305 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= 0.833743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659509 17.946145 2 0.833742 22.687270 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.928677915166759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9362 % Double Excitation Contribution (+/-): 0.2895 % / 0.7743 % ||T1||/||T2|| : 9.6437 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 | | 0.987578 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024930 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032117 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020945 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8358 % Double Excitation Contribution (+/-): 0.2887 % / 0.8754 % ||T1||/||T2|| : 9.2141 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035596 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024573 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.030953 | | 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021579 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659299 17.940448 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659299 17.940435 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.103120876603953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9439 % Double Excitation Contribution (+/-): 0.2874 % / 0.7687 % ||T1||/||T2|| : 9.6794 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 | | 0.987616 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024807 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031910 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020763 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 ******************************************************************************* -------------------------- 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= 1.202441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6781393364 18.4531100296 2 0.8434834644 22.9523526250 3 1.2007101378 32.6729848836 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.084280426923584 @@ 7 2 -197.918936298865759 @@ 7 3 -197.561709625516642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 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 | | 0.971651 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9973 % Double Excitation Contribution : 4.0027 % ||T1||/||T2|| : 4.8973 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 | | 0.965485 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1665 % Double Excitation Contribution : 7.8335 % ||T1||/||T2|| : 3.4301 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 | | 0.939218 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055977 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= 1.200710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678136 18.453017 2 0.843480 22.952260 3 1.200709 32.672952 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.561710815876921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3587 % Double Excitation Contribution : 3.6413 % ||T1||/||T2|| : 5.1442 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 | | 0.971651 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9973 % Double Excitation Contribution : 4.0027 % ||T1||/||T2|| : 4.8973 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 | | 0.965485 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1665 % Double Excitation Contribution : 7.8335 % ||T1||/||T2|| : 3.4301 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 | | 0.939219 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 | | 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 | | 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192007 Printed all double excitations greater than 0.055977 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= 0.843480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677660 18.440064 2 0.843020 22.939747 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= 0.843020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677659 18.440044 2 0.843019 22.939727 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.919400265755655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4198 % Double Excitation Contribution : 3.5802 % ||T1||/||T2|| : 5.1896 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 | | 0.971938 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045680 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053642 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072311 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039759 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution : 3.9280 % ||T1||/||T2|| : 4.9456 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 | | 0.965839 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040542 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.060379 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077844 | | 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.041592 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.045538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039638 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677480 18.435162 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.677479 18.435155 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.084940276204350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4441 % Double Excitation Contribution : 3.5559 % ||T1||/||T2|| : 5.2079 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 | | 0.972059 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045492 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053248 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071887 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039546 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196412 Printed all double excitations greater than 0.037714 ******************************************************************************* -------------------------- 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= 1.176219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6600102238 17.9597917833 2 0.8342371027 22.7007463246 3 1.1748741906 31.9699529975 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.102409539448132 @@ 7 2 -197.928182660555336 @@ 7 3 -197.587545572730050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.2942 % / 0.7872 % ||T1||/||T2|| : 9.5642 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 | | 0.987496 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2941 % / 0.8916 % ||T1||/||T2|| : 9.1287 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 | | 0.982819 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5628 % Double Excitation Contribution (+/-): 0.5561 % / 1.8811 % ||T1||/||T2|| : 6.3270 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 | | 0.945654 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031223 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= 1.174874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.660006 17.959680 2 0.834233 22.700628 3 1.174870 31.969833 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.587549993593115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9186 % Double Excitation Contribution (+/-): 0.2942 % / 0.7872 % ||T1||/||T2|| : 9.5642 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 | | 0.987496 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198916 Printed all double excitations greater than 0.020798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8142 % Double Excitation Contribution (+/-): 0.2941 % / 0.8916 % ||T1||/||T2|| : 9.1287 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 | | 0.982819 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5628 % Double Excitation Contribution (+/-): 0.5561 % / 1.8811 % ||T1||/||T2|| : 6.3270 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 | | 0.945654 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 | | 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031223 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= 0.834233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659510 17.946178 2 0.833743 22.687305 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= 0.833743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659509 17.946145 2 0.833742 22.687270 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.928677915166787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9362 % Double Excitation Contribution (+/-): 0.2895 % / 0.7743 % ||T1||/||T2|| : 9.6437 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 | | 0.987578 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020945 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027583 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032117 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8358 % Double Excitation Contribution (+/-): 0.2887 % / 0.8754 % ||T1||/||T2|| : 9.2141 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024573 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.030953 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035596 | | 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021579 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659299 17.940448 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.659299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.659299 17.940435 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.103120876603953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9439 % Double Excitation Contribution (+/-): 0.2874 % / 0.7687 % ||T1||/||T2|| : 9.6794 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 | | 0.987616 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020763 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027385 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031910 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020553 ******************************************************************************* -------------------------- 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= 1.560551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7676214269 20.8880415754 2 0.7704435859 20.9648364281 3 1.3717573610 37.3274165924 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.994798336376078 @@ 8 2 -197.991976177380195 @@ 8 3 -197.390662402307669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5679 % Double Excitation Contribution : 3.4321 % ||T1||/||T2|| : 5.3044 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 | | 0.693410 | | 3 6 | 1 1 | 30 | | 0.693410 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.041114 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048595 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.041114 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7195 % Double Excitation Contribution : 3.2805 % ||T1||/||T2|| : 5.4298 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 | | -0.693769 | | 3 6 | 1 1 | 30 | | 0.693769 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039695 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039695 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.048167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0328 % Double Excitation Contribution : 99.9672 % ||T1||/||T2|| : 0.0181 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 | | 0.010112 | | 2 7 | 2 1 | 38 | | 0.006571 | | 2 7 | 3 1 | 39 | | -0.003902 | | 3 6 | 1 1 | 30 | | 0.010112 | | 3 6 | 2 1 | 31 | | 0.006571 | | 3 6 | 3 1 | 32 | | -0.003902 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.650636 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.650632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.003623 Printed all double excitations greater than 0.199967 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= 1.371757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767298 20.879241 2 0.770107 20.955689 3 1.383592 37.649444 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= 1.383592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767316 20.879730 2 0.770126 20.956201 3 1.382893 37.630430 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= 1.382893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767315 20.879693 2 0.770125 20.956162 3 1.382934 37.631557 Converged root to diff. -0.000041 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.379485431447534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6015 % Double Excitation Contribution : 3.3985 % ||T1||/||T2|| : 5.3315 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 | | 0.693532 | | 3 6 | 1 1 | 30 | | 0.693532 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.040700 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040700 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7518 % Double Excitation Contribution : 3.2482 % ||T1||/||T2|| : 5.4577 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 | | -0.693885 | | 3 6 | 1 1 | 30 | | 0.693885 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039283 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047738 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039283 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.047738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0336 % Double Excitation Contribution : 99.9664 % ||T1||/||T2|| : 0.0183 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 | | 0.010200 | | 2 7 | 2 1 | 38 | | 0.006650 | | 2 7 | 3 1 | 39 | | -0.003945 | | 3 6 | 1 1 | 30 | | 0.010200 | | 3 6 | 2 1 | 31 | | 0.006650 | | 3 6 | 3 1 | 32 | | -0.003945 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.648726 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.648721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.003665 Printed all double excitations greater than 0.199966 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= 0.770125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766548 20.858832 2 0.769326 20.934428 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= 0.769326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766547 20.858803 2 0.769325 20.934397 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.993094798681255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6934 % Double Excitation Contribution : 3.3066 % ||T1||/||T2|| : 5.4076 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 | | 0.693867 | | 3 6 | 1 1 | 30 | | 0.693867 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8402 % Double Excitation Contribution : 3.1598 % ||T1||/||T2|| : 5.5360 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 | | -0.694207 | | 3 6 | 1 1 | 30 | | 0.694207 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038183 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.046592 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.038183 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035552 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766543 20.858703 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.995876500998776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6934 % Double Excitation Contribution : 3.3066 % ||T1||/||T2|| : 5.4076 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 | | 0.693867 | | 3 6 | 1 1 | 30 | | 0.693867 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036368 ******************************************************************************* -------------------------- 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= 1.547646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7499865193 20.4081713281 2 0.7721308499 21.0107492171 3 1.3146838451 35.7743672250 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.012433244017188 @@ 8 2 -197.990288913378521 @@ 8 3 -197.447735918135578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.2585 % / 0.7620 % ||T1||/||T2|| : 9.8484 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 | | 0.700883 | | 3 6 | 1 1 | 30 | | 0.700883 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023277 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8804 % Double Excitation Contribution (+/-): 0.2887 % / 0.8309 % ||T1||/||T2|| : 9.3979 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 | | -0.701486 | | 3 6 | 1 1 | 30 | | 0.701486 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023607 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0306 % Double Excitation Contribution (+/-): 19.6351 % / 80.3344 % ||T1||/||T2|| : 0.0175 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 | | 0.009946 | | 2 7 | 2 1 | 38 | | 0.004564 | | 2 7 | 3 1 | 39 | | -0.005232 | | 3 6 | 1 1 | 30 | | -0.009946 | | 3 6 | 2 1 | 31 | | -0.004570 | | 3 6 | 3 1 | 32 | | 0.005233 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.407020 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.580211 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.580212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.003497 Printed all double excitations greater than 0.199969 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= 1.314684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749558 20.396523 2 0.771724 20.999670 3 1.329781 36.185172 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= 1.329781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749603 20.397737 2 0.771747 21.000315 3 1.328872 36.160459 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= 1.328872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.749600 20.397664 2 0.771745 21.000240 3 1.328927 36.161951 Converged root to diff. -0.000055 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.433492475905837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9929 % Double Excitation Contribution (+/-): 0.2551 % / 0.7520 % ||T1||/||T2|| : 9.9146 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 | | 0.700932 | | 3 6 | 1 1 | 30 | | 0.700933 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023009 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8950 % Double Excitation Contribution (+/-): 0.2847 % / 0.8203 % ||T1||/||T2|| : 9.4604 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 | | -0.701539 | | 3 6 | 1 1 | 30 | | 0.701539 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023340 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0322 % Double Excitation Contribution (+/-): 19.2033 % / 80.7645 % ||T1||/||T2|| : 0.0179 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 | | 0.010242 | | 2 7 | 2 1 | 38 | | 0.004547 | | 2 7 | 3 1 | 39 | | -0.005320 | | 3 6 | 1 1 | 30 | | -0.010242 | | 3 6 | 2 1 | 31 | | -0.004547 | | 3 6 | 3 1 | 32 | | 0.005320 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.399988 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.579506 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.579505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.003587 Printed all double excitations greater than 0.199968 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= 0.771745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748822 20.376479 2 0.771028 20.980744 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= 0.771028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748820 20.376437 2 0.771027 20.980701 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.991393161474747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.2488 % / 0.7334 % ||T1||/||T2|| : 10.0407 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 | | 0.701025 | | 3 6 | 1 1 | 30 | | 0.701025 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022515 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9244 % Double Excitation Contribution (+/-): 0.2767 % / 0.7989 % ||T1||/||T2|| : 9.5902 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 | | -0.701647 | | 3 6 | 1 1 | 30 | | 0.701647 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022809 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020742 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.748820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.748800 20.375877 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.013620038587959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0187 % Double Excitation Contribution (+/-): 0.2485 % / 0.7328 % ||T1||/||T2|| : 10.0451 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 | | 0.701028 | | 3 6 | 1 1 | 30 | | 0.701028 | +-----------------------------------------------------------------------------+ | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022500 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019812 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.2330905829 Total MP2 energy: -198.7454221375 Total CC2 energy: -198.7474532074 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9888757 | 26.90868 | 217033.132 | 97.78 | | ^1Ag | 2 | 1.0828123 | 29.46482 | 237649.817 | 97.04 | | ^1Ag | 3 | 1.2282577 | 33.42259 | 269571.406 | 97.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9231020 | 25.11888 | 202597.468 | 99.36 | | ^3Ag | 2 | 0.9616332 | 26.16737 | 211054.095 | 99.21 | | ^3Ag | 3 | 1.1641863 | 31.67912 | 255509.365 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 | | ^1B3u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 | | ^1B3u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 | | ^3B3u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 | | ^3B3u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 | | ^1B2u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 | | ^1B2u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 | | ^3B2u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 | | ^3B2u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9847311 | 26.79590 | 216123.501 | 97.56 | | ^1B1g | 2 | 0.9888757 | 26.90868 | 217033.137 | 97.39 | | ^1B1g | 3 | 1.3345184 | 36.31409 | 292892.931 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9616338 | 26.16739 | 211054.215 | 99.21 | | ^3B1g | 2 | 0.9857202 | 26.82281 | 216340.576 | 99.12 | | ^3B1g | 3 | 1.3210271 | 35.94698 | 289931.939 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7636500 | 20.77997 | 167601.803 | 97.46 | | ^1B1u | 2 | 0.8070358 | 21.96056 | 177123.877 | 97.14 | | ^1B1u | 3 | 1.1219388 | 30.52951 | 246237.098 | 96.79 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7152308 | 19.46242 | 156975.022 | 99.26 | | ^3B1u | 2 | 0.7452734 | 20.27992 | 163568.610 | 99.17 | | ^3B1u | 3 | 1.0874771 | 29.59176 | 238673.639 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 | | ^1B2g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 | | ^1B2g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 | | ^3B2g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 | | ^3B2g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 | | ^1B3g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 | | ^1B3g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 | | ^3B3g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 | | ^3B3g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7636498 | 20.77997 | 167601.764 | 97.46 | | ^1Au | 2 | 0.7661943 | 20.84921 | 168160.203 | 97.54 | | ^1Au | 3 | 1.5600843 | 42.45205 | 342398.918 | 95.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7452745 | 20.27995 | 163568.841 | 99.17 | | ^3Au | 2 | 0.7678480 | 20.89421 | 168523.155 | 99.10 | | ^3Au | 3 | 1.5466005 | 42.08514 | 339439.577 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7585774862 2 ^1Ag -197.6646409572 3 ^1Ag -197.5191954940 1 ^3Ag -197.8243512142 2 ^3Ag -197.7858199871 3 ^3Ag -197.5832668693 1 ^1B3u -198.1232261915 2 ^1B3u -197.7126657361 3 ^1B3u -197.4935737095 1 ^3B3u -198.1551586607 2 ^3B3u -197.7680928365 3 ^3B3u -197.5317341205 1 ^1B2u -198.1232261915 2 ^1B2u -197.7126657361 3 ^1B2u -197.4935737095 1 ^3B2u -198.1551586607 2 ^3B2u -197.7680928365 3 ^3B2u -197.5317341205 1 ^1B1g -197.7627220728 2 ^1B1g -197.7585774639 3 ^1B1g -197.4129348100 1 ^3B1g -197.7858194380 2 ^3B1g -197.7617330068 3 ^3B1g -197.4264260826 1 ^1B1u -197.9838031989 2 ^1B1u -197.9404174352 3 ^1B1u -197.6255144259 1 ^3B1u -198.0322223744 2 ^3B1u -198.0021797788 3 ^3B1u -197.6599760835 1 ^1B2g -198.0731514685 2 ^1B2g -197.9078583586 3 ^1B2g -197.5506073006 1 ^3B2g -198.0919967839 2 ^3B2g -197.9175414685 3 ^3B2g -197.5758070520 1 ^1B3g -198.0731514685 2 ^1B3g -197.9078583586 3 ^1B3g -197.5506073006 1 ^3B3g -198.0919967839 2 ^3B3g -197.9175414685 3 ^3B3g -197.5758070520 1 ^1Au -197.9838033748 2 ^1Au -197.9812589381 3 ^1Au -197.1873689342 1 ^3Au -198.0021787246 2 ^3Au -197.9796052077 3 ^3Au -197.2008526843 Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7474532074 Total CCSD energy: -198.7520828636 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9890861 | 26.91440 | 217079.300 | 97.50 | | ^1Ag | 2 | 1.0890619 | 29.63488 | 239021.447 | 96.92 | | ^1Ag | 3 | 1.2304315 | 33.48174 | 270048.489 | 96.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9230731 | 25.11810 | 202591.127 | 99.38 | | ^3Ag | 2 | 0.9624744 | 26.19026 | 211238.723 | 99.22 | | ^3Ag | 3 | 1.1646223 | 31.69098 | 255605.045 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 | | ^1B3u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 | | ^1B3u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 | | ^3B3u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 | | ^3B3u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 | | ^1B2u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 | | ^1B2u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 | | ^3B2u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 | | ^3B2u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9856794 | 26.82170 | 216331.627 | 97.34 | | ^1B1g | 2 | 0.9890860 | 26.91440 | 217079.285 | 97.04 | | ^1B1g | 3 | 1.3350851 | 36.32951 | 293017.314 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9624747 | 26.19027 | 211238.771 | 99.22 | | ^3B1g | 2 | 0.9859331 | 26.82861 | 216387.310 | 99.11 | | ^3B1g | 3 | 1.3237781 | 36.02183 | 290535.700 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7648116 | 20.81158 | 167856.745 | 97.21 | | ^1B1u | 2 | 0.8114002 | 22.07932 | 178081.751 | 96.98 | | ^1B1u | 3 | 1.1273597 | 30.67702 | 247426.849 | 96.66 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7156469 | 19.47374 | 157066.343 | 99.28 | | ^3B1u | 2 | 0.7466689 | 20.31789 | 163874.880 | 99.18 | | ^3B1u | 3 | 1.0906578 | 29.67831 | 239371.725 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 | | ^1B2g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 | | ^1B2g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 | | ^3B2g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 | | ^3B2g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 | | ^1B3g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 | | ^1B3g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 | | ^3B3g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 | | ^3B3g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7648116 | 20.81158 | 167856.748 | 97.21 | | ^1Au | 2 | 0.7674898 | 20.88446 | 168444.544 | 97.34 | | ^1Au | 3 | 1.5605514 | 42.46476 | 342501.443 | 95.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7466690 | 20.31790 | 163874.912 | 99.18 | | ^3Au | 2 | 0.7690591 | 20.92716 | 168788.951 | 99.11 | | ^3Au | 3 | 1.5476463 | 42.11360 | 339669.098 | 98.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7629967868 2 ^1Ag -197.6630210103 3 ^1Ag -197.5216514031 1 ^3Ag -197.8290097600 2 ^3Ag -197.7896084138 3 ^3Ag -197.5874605771 1 ^1B3u -198.1221619624 2 ^1B3u -197.7186305056 3 ^1B3u -197.4969923071 1 ^3B3u -198.1550673576 2 ^3B3u -197.7756653185 3 ^3B3u -197.5370859035 1 ^1B2u -198.1221619624 2 ^1B2u -197.7186305056 3 ^1B2u -197.4969923071 1 ^3B2u -198.1550673576 2 ^3B2u -197.7756653185 3 ^3B2u -197.5370859035 1 ^1B1g -197.7664034374 2 ^1B1g -197.7629968535 3 ^1B1g -197.4169977316 1 ^3B1g -197.7896081968 2 ^3B1g -197.7661497248 3 ^3B1g -197.4283048002 1 ^1B1u -197.9872712525 2 ^1B1u -197.9406826982 3 ^1B1u -197.6247231768 1 ^3B1u -198.0364359405 2 ^3B1u -198.0054139641 3 ^3B1u -197.6614250230 1 ^1B2g -198.0759784198 2 ^1B2g -197.9107284658 3 ^1B2g -197.5496414796 1 ^3B2g -198.0946990276 2 ^3B2g -197.9206778958 3 ^3B2g -197.5758640140 1 ^1B3g -198.0759784198 2 ^1B3g -197.9107284658 3 ^1B3g -197.5496414796 1 ^3B3g -198.0946990276 2 ^3B3g -197.9206778958 3 ^3B3g -197.5758640140 1 ^1Au -197.9872712386 2 ^1Au -197.9845930441 3 ^1Au -197.1915314491 1 ^3Au -198.0054138164 2 ^3Au -197.9830238067 3 ^3Au -197.2044365632 Total SCF energy: -198.2330905829 Total RSTAR energy: -198.7520828636 Total CC3 energy: -198.7624197633 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9906123 | 26.95593 | 217414.266 | 97.05 | | ^1Ag | 2 | 1.0897530 | 29.65369 | 239173.145 | 96.11 | | ^1Ag | 3 | 1.2305884 | 33.48601 | 270082.940 | 95.96 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9259281 | 25.19579 | 203217.734 | 99.27 | | ^3Ag | 2 | 0.9646326 | 26.24899 | 211712.389 | 99.08 | | ^3Ag | 3 | 1.1659386 | 31.72680 | 255893.945 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 | | ^1B3u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 | | ^1B3u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 | | ^3B3u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 | | ^3B3u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 | | ^1B2u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 | | ^1B2u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 | | ^3B2u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 | | ^3B2u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9875523 | 26.87266 | 216742.665 | 96.85 | | ^1B1g | 2 | 0.9906117 | 26.95591 | 217414.131 | 96.47 | | ^1B1g | 3 | 1.3330591 | 36.27438 | 292572.641 | 91.22 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9646368 | 26.24910 | 211713.314 | 99.08 | | ^3B1g | 2 | 0.9878838 | 26.88168 | 216815.425 | 98.93 | | ^3B1g | 3 | 1.3236815 | 36.01921 | 290514.514 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7665469 | 20.85880 | 168237.603 | 96.69 | | ^1B1u | 2 | 0.8129670 | 22.12196 | 178425.620 | 96.38 | | ^1B1u | 3 | 1.1290283 | 30.72242 | 247793.063 | 95.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7183160 | 19.54637 | 157652.130 | 99.14 | | ^3B1u | 2 | 0.7487971 | 20.37580 | 164341.957 | 99.02 | | ^3B1u | 3 | 1.0928035 | 29.73669 | 239842.634 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 | | ^1B2g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 | | ^1B2g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 | | ^3B2g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 | | ^3B2g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 | | ^1B3g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 | | ^1B3g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 | | ^3B3g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 | | ^3B3g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7665433 | 20.85870 | 168236.798 | 96.69 | | ^1Au | 2 | 0.7693250 | 20.93440 | 168847.311 | 96.84 | | ^1Au | 3 | 1.3829343 | 37.63156 | 303519.000 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7487997 | 20.37588 | 164342.542 | 99.02 | | ^3Au | 2 | 0.7710266 | 20.98070 | 169220.778 | 98.92 | | ^3Au | 3 | 1.3289273 | 36.16195 | 291665.824 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7718074688 2 ^1Ag -197.6726667224 3 ^1Ag -197.5318313321 1 ^3Ag -197.8364916274 2 ^3Ag -197.7977871328 3 ^3Ag -197.5964811478 1 ^1B3u -198.1305671232 2 ^1B3u -197.7297709762 3 ^1B3u -197.5083710021 1 ^3B3u -198.1630449415 2 ^3B3u -197.7867148892 3 ^3B3u -197.5483007783 1 ^1B2u -198.1305671232 2 ^1B2u -197.7297709762 3 ^1B2u -197.5083710021 1 ^3B2u -198.1630449415 2 ^3B2u -197.7867148892 3 ^3B2u -197.5483007783 1 ^1B1g -197.7748675079 2 ^1B1g -197.7718080844 3 ^1B1g -197.4293607112 1 ^3B1g -197.7977829167 2 ^3B1g -197.7745359916 3 ^3B1g -197.4387382289 1 ^1B1u -197.9958728339 2 ^1B1u -197.9494528129 3 ^1B1u -197.6333914847 1 ^3B1u -198.0441037993 2 ^3B1u -198.0136227026 3 ^3B1u -197.6696163049 1 ^1B2g -198.0849402762 2 ^1B2g -197.9194002658 3 ^1B2g -197.5617108159 1 ^3B2g -198.1031208766 2 ^3B2g -197.9286779152 3 ^3B2g -197.5875499936 1 ^1B3g -198.0849402762 2 ^1B3g -197.9194002658 3 ^1B3g -197.5617108159 1 ^3B3g -198.1031208766 2 ^3B3g -197.9286779152 3 ^3B3g -197.5875499936 1 ^1Au -197.9958765010 2 ^1Au -197.9930947987 3 ^1Au -197.3794854314 1 ^3Au -198.0136200386 2 ^3Au -197.9913931615 3 ^3Au -197.4334924759 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 18547.327 3642.389 Date and time (Linux) : Wed Oct 9 11:08:11 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 9 minutes 8 seconds Total wall time used in DALTON: 1 hour 0 minutes 43 seconds Date and time (Linux) : Wed Oct 9 11:08:11 2019 Host name : nazare014.cluster