************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 11:50:26 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.20000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 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 0.38 seconds Total CPU time used in HERMIT: 0.41 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 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:50:26 2019 Host name : nazare087.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000014 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997388 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000297 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999158 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999484 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999434 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.755079625068 4.41D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614 2.03237469 2.63681963 3.22731358 3.96442097 6.55290860 6.98231654 8.70139436 8.88812243 10.07478513 13.41493860 22.08305980 2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667 7.28553718 8.78529993 8.87730858 3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667 7.28553718 8.78529993 8.87730858 4 B1g 2.03237469 6.98231654 8.70139436 5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631 2.37723522 3.19284142 3.47691412 5.83036455 7.61121916 8.85479485 8.90271489 9.45693474 12.36485327 14.53611234 22.38162025 6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986 8.19437924 9.04679340 9.69067072 7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986 8.19437924 9.04679340 9.69067072 8 Au 2.37723522 7.61121916 8.90271489 E(LUMO) : 0.22558505 au (symmetry 5) - E(HOMO) : -0.63158470 au (symmetry 6) ------------------------------------------ gap : 0.85716975 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.167 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.755079625068 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.505079625068 @ Final gradient norm: 0.000000440932 Date and time (Linux) : Wed Oct 9 11:50:26 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099 2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566 3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750 4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058 5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519 6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506 7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638 8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225 9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225 10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027 11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289 12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289 13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829 14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506 15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506 16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398 Orbital 8 9 10 11 12 13 1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217 2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425 3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063 4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262 5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865 6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537 7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326 8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385 9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385 10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511 11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040 12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040 13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400 14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376 15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376 16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136 2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588 3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257 4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663 5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169 6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217 7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217 8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166 Orbital 8 1 F :px 0.0848 2 F :px 2.5359 3 F :px -0.3551 4 F :dxz 0.4730 5 F :dxz -0.1838 6 F :fxxx -0.4368 7 F :fxyy -0.4368 8 F :fxzz -0.4415 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136 2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588 3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257 4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663 5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169 6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217 7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217 8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166 Orbital 8 1 F :py 0.0848 2 F :py 2.5359 3 F :py -0.3551 4 F :dyz 0.4730 5 F :dyz -0.1838 6 F :fxxy -0.4368 7 F :fyyy -0.4368 8 F :fyzz -0.4415 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0104 0.0422 0.8129 2 F :dxy 0.6826 0.0301 -0.3811 3 F :fxyz -0.0170 0.6921 -0.0522 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528 2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596 3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142 4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717 5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319 6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463 7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096 8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253 9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253 10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059 11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009 12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009 13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790 14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832 15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832 16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909 Orbital 8 9 10 11 12 1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000 2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000 3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000 4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000 5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000 6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000 7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000 8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090 9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090 10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000 11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246 12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246 13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000 14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622 15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622 16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301 2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010 3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669 4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176 5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683 6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386 7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386 8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205 Orbital 8 1 F :px 0.3323 2 F :px -1.7296 3 F :px -0.0388 4 F :dxz -0.6752 5 F :dxz 0.6965 6 F :fxxx 0.3065 7 F :fxyy 0.3065 8 F :fxzz -0.1048 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301 2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010 3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669 4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176 5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683 6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386 7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386 8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205 Orbital 8 1 F :py 0.3323 2 F :py -1.7296 3 F :py -0.0388 4 F :dyz -0.6752 5 F :dyz 0.6965 6 F :fxxy 0.3065 7 F :fyyy 0.3065 8 F :fyzz -0.1048 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0015 -0.1189 -0.8179 2 F :dxy 0.7396 0.0153 0.4492 3 F :fxyz 0.0086 0.7123 -0.1244 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:50:26 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4148 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4144 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2646181838267694 Iter. 1: Coupled cluster CC2 energy : -199.2645926730008341 Iter. 2: Coupled cluster CC2 energy : -199.2694027801837251 Iter. 3: Coupled cluster CC2 energy : -199.2700011604755730 Iter. 4: Coupled cluster CC2 energy : -199.2699502690657312 Iter. 5: Coupled cluster CC2 energy : -199.2699464830539853 Iter. 6: Coupled cluster CC2 energy : -199.2699520478879549 Iter. 7: Coupled cluster CC2 energy : -199.2699516664002033 Iter. 8: Coupled cluster CC2 energy : -199.2699516628304650 CC2 energy converged to within 0.10D-07 is -199.269951662830 Final 2-norm of the CC vector function: 2.56833734D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total MP2 energy: -199.2646181838 Total CC2 energy: -199.2699516628 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0564586967 28.7477034989 2 1.1028859723 30.0110539330 3 1.1226654023 30.5492796017 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.213492966090968 @@ 1 2 -198.167065690494923 @@ 1 3 -198.147286260512544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0776 % Double Excitation Contribution : 5.9224 % ||T1||/||T2|| : 3.9856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.403501 | | 5 5 | 1 1 | 41 | | 0.851484 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.083112 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.106137 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.077253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8948 % Double Excitation Contribution : 3.1052 % ||T1||/||T2|| : 5.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.205055 | | 3 3 | 1 1 | 34 | | 0.205055 | | 6 6 | 1 1 | 55 | | -0.664559 | | 7 7 | 1 1 | 62 | | 0.664559 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037051 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037051 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.060231 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.060231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1692 % Double Excitation Contribution : 3.8308 % ||T1||/||T2|| : 5.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.869288 | | 5 5 | 1 1 | 41 | | 0.372064 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.068049 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.063895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9662254015 26.2923306342 2 1.0187818264 27.7224637048 3 1.0671506912 29.0386474672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.303726261309009 @@ 1 2 -198.251169836410156 @@ 1 3 -198.202800971666591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.2390 % / 0.8102 % ||T1||/||T2|| : 9.7111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.872084 | | 6 6 | 1 1 | 55 | | -0.254080 | | 7 7 | 1 1 | 62 | | -0.254080 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.3288 % / 0.4579 % ||T1||/||T2|| : 11.2300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.477228 | | 2 2 | 1 1 | 27 | | -0.322589 | | 3 3 | 1 1 | 34 | | -0.322589 | | 5 5 | 1 1 | 41 | | 0.344765 | | 6 6 | 1 1 | 55 | | -0.448085 | | 7 7 | 1 1 | 62 | | -0.448085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006619 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007619 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007638 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.004844 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007619 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007638 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.004844 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005440 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017093 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.005845 | | 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004307 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003983 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.010405 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004522 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006382 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004605 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003983 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.010405 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004522 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006382 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004605 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.007488 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.003656 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004340 | | 6 2 6 2 | 1 2 1 1 | 55 28 | (+) 1513 | 0.003662 | | 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | -0.003599 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.010694 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.003656 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.010694 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004340 | | 7 3 7 3 | 1 2 1 1 | 62 35 | (+) 1926 | 0.003662 | | 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | -0.003599 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004144 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004652 | | 6 5 6 5 | 1 3 1 1 | 55 43 | (+) 1528 | 0.003983 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004144 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004652 | | 7 5 7 5 | 1 3 1 1 | 62 43 | (+) 1934 | 0.003983 | | 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | 0.003739 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014083 | | 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | 0.003739 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004096 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.004773 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.008744 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.005542 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005765 | | 6 1 5 2 | 1 3 1 1 | 31 17 | (-) 2828 | -0.003601 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.004999 | | 6 4 5 3 | 1 1 1 1 | 31 28 | (-) 2839 | 0.003601 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.004999 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.005671 | | 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003642 | | 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003642 | | 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.004595 | | 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.004595 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004096 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.004773 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.008744 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.005542 | | 7 4 5 2 | 1 1 1 1 | 31 15 | (-) 4311 | 0.003601 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.004999 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005765 | | 7 1 5 3 | 1 3 1 1 | 31 20 | (-) 4316 | 0.003601 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.004999 | | 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003642 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.005671 | | 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003642 | | 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.004595 | | 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.004595 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.008456 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.008456 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.014976 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006340 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.015210 | | 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 6170 | -0.003783 | | 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 6224 | -0.003867 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.008876 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.015844 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.012506 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006318 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007801 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.008876 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.015844 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.012506 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006318 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007801 | | 1 5 5 1 | 1 1 1 1 | 43 1 | (-) 6923 | 0.003905 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.011474 | | 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004367 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007283 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009032 | | 2 5 6 1 | 2 1 1 2 | 57 15 | (-) 7630 | 0.003706 | | 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | -0.003793 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005535 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009032 | | 3 5 7 1 | 2 1 1 2 | 64 15 | (-) 8050 | 0.003706 | | 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | -0.003793 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005535 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.007884 | | 2 6 6 2 | 1 1 1 1 | 56 29 | (-) 7588 | 0.004631 | | 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | 0.003754 | | 3 6 7 2 | 1 1 1 1 | 63 29 | (-) 8001 | 0.004072 | | 2 7 6 3 | 1 1 1 1 | 56 36 | (-) 7595 | 0.004072 | | 3 7 7 3 | 1 1 1 1 | 63 36 | (-) 8008 | 0.004631 | | 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | 0.003754 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.005500 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003809 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004884 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.005500 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003809 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004884 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.006956 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.003809 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.005121 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.003809 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.005121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.003548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.2632 % / 0.5863 % ||T1||/||T2|| : 10.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.353201 | | 3 3 | 1 1 | 34 | | -0.353201 | | 6 6 | 1 1 | 55 | | 0.607886 | | 7 7 | 1 1 | 62 | | -0.607886 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022315 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.021404 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.022712 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.021404 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.022712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2680934798 7.2951946843 2 0.9171453298 24.9567939461 3 1.0298180459 28.0227745124 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.001858182982772 @@ 2 2 -198.352806333009937 @@ 2 3 -198.240133616963845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6305 % Double Excitation Contribution : 3.3695 % ||T1||/||T2|| : 5.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.968338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.101658 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.045308 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.039430 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037976 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.040862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196602 Printed all double excitations greater than 0.036712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2735 % Double Excitation Contribution : 4.7265 % ||T1||/||T2|| : 4.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.956418 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.046426 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.089897 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047758 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.047781 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0773 % Double Excitation Contribution : 5.9227 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.963561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.049550 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.055696 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062252 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139914 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058581 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048673 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142654493 5.8304594642 2 0.8946437138 24.3444938280 3 1.0035739555 27.3086364862 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.055686213516452 @@ 2 2 -198.375307949003798 @@ 2 3 -198.266377707330264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9939 % Double Excitation Contribution (+/-): 0.2648 % / 0.7413 % ||T1||/||T2|| : 9.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.977367 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043902 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021454 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5167 % Double Excitation Contribution (+/-): 0.4976 % / 0.9858 % ||T1||/||T2|| : 8.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.253588 | | 5 6 | 2 1 | 39 | | 0.941040 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.043257 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5813 % Double Excitation Contribution (+/-): 0.9201 % / 1.4986 % ||T1||/||T2|| : 6.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.947457 | | 5 6 | 2 1 | 39 | | 0.217606 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.063635 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032660 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.033293 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031104 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2680934798 7.2951946843 2 0.9171453298 24.9567939461 3 1.0298180459 28.0227745124 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.001858182982772 @@ 3 2 -198.352806333009909 @@ 3 3 -198.240133616963874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6305 % Double Excitation Contribution : 3.3695 % ||T1||/||T2|| : 5.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.968338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.045308 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037976 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.039430 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.101658 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.040862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196602 Printed all double excitations greater than 0.036712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2735 % Double Excitation Contribution : 4.7265 % ||T1||/||T2|| : 4.4897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.956418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.046426 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.089897 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047758 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048122 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.047781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0773 % Double Excitation Contribution : 5.9227 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.963561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.049550 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.055696 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052815 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062252 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139914 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048673 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2142654493 5.8304594642 2 0.8946437138 24.3444938280 3 1.0035739555 27.3086364862 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.055686213516424 @@ 3 2 -198.375307949003798 @@ 3 3 -198.266377707330264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9939 % Double Excitation Contribution (+/-): 0.2648 % / 0.7413 % ||T1||/||T2|| : 9.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.977367 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021454 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043902 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5167 % Double Excitation Contribution (+/-): 0.4976 % / 0.9858 % ||T1||/||T2|| : 8.1496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.253588 | | 5 7 | 2 1 | 42 | | 0.941040 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.043257 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5813 % Double Excitation Contribution (+/-): 0.9201 % / 1.4986 % ||T1||/||T2|| : 6.3518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.947457 | | 5 7 | 2 1 | 42 | | 0.217606 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.063635 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032660 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.033293 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197567 Printed all double excitations greater than 0.031104 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0988181371 29.9003625048 2 1.1028861260 30.0110581148 3 1.1543625494 31.4118028494 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.171133525755209 @@ 4 2 -198.167065536816438 @@ 4 3 -198.115589113428655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9899 % Double Excitation Contribution : 3.0101 % ||T1||/||T2|| : 5.6764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.243742 | | 3 2 | 1 1 | 7 | | -0.243738 | | 6 7 | 1 1 | 31 | | 0.651605 | | 7 6 | 1 1 | 24 | | -0.651591 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.056653 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.056655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5710 % Double Excitation Contribution : 3.4290 % ||T1||/||T2|| : 5.3069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.204712 | | 3 2 | 1 1 | 7 | | 0.204714 | | 6 7 | 1 1 | 31 | | 0.663446 | | 7 6 | 1 1 | 24 | | 0.663450 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.060131 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.060132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5466 % Double Excitation Contribution : 6.4534 % ||T1||/||T2|| : 3.8073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.658053 | | 3 2 | 1 1 | 7 | | 0.658249 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.055121 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.055097 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.104226 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.104194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.193439 Printed all double excitations greater than 0.050807 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0671501088 29.0386316213 2 1.0997443598 29.9255663062 3 1.1479842392 31.2382401986 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.202801553992771 @@ 4 2 -198.170207303068594 @@ 4 3 -198.121967423676239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1505 % Double Excitation Contribution (+/-): 0.2632 % / 0.5863 % ||T1||/||T2|| : 10.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.353209 | | 3 2 | 1 1 | 7 | | 0.353203 | | 6 7 | 1 1 | 31 | | 0.607888 | | 7 6 | 1 1 | 24 | | 0.607879 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021405 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022714 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021406 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8481 % Double Excitation Contribution (+/-): 0.3631 % / 0.7888 % ||T1||/||T2|| : 9.2637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.245105 | | 3 2 | 1 1 | 7 | | -0.245102 | | 6 7 | 1 1 | 31 | | 0.658189 | | 7 6 | 1 1 | 24 | | -0.658179 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.027010 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.028664 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.027011 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.028665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0730 % Double Excitation Contribution (+/-): 1.1509 % / 1.7761 % ||T1||/||T2|| : 5.7589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.607337 | | 3 2 | 1 1 | 7 | | 0.607272 | | 6 7 | 1 1 | 31 | | -0.340299 | | 7 6 | 1 1 | 24 | | -0.340252 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049307 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049318 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.034642 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.034646 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.053469 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034217 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6673176199 18.1586361445 2 0.9590219588 26.0963149865 3 1.0353541701 28.1734201148 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.602634042955003 @@ 5 2 -198.310929704038017 @@ 5 3 -198.234597492772593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9738 % Double Excitation Contribution : 3.0262 % ||T1||/||T2|| : 5.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.214707 | | 3 7 | 1 1 | 63 | | 0.214707 | | 5 1 | 1 2 | 15 | | 0.920303 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.085662 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.042220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0424 % Double Excitation Contribution : 3.9576 % ||T1||/||T2|| : 4.9263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.690950 | | 3 7 | 1 1 | 63 | | -0.690950 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.070829 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.070829 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064277 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8761 % Double Excitation Contribution : 5.1239 % ||T1||/||T2|| : 4.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.606397 | | 3 7 | 1 1 | 63 | | 0.606397 | | 5 1 | 1 2 | 15 | | -0.251773 | | 5 1 | 2 2 | 16 | | -0.325425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.082389 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.082389 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061370 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050204 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050204 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045272 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4239826712 11.5371553656 2 0.8985988554 24.4521187038 3 0.9350784189 25.4447781228 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.845968991584840 @@ 5 2 -198.371352807469890 @@ 5 3 -198.334873243942610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4909 % Double Excitation Contribution (+/-): 0.1385 % / 0.3706 % ||T1||/||T2|| : 13.9794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.974194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8860 % Double Excitation Contribution (+/-): 0.4727 % / 0.6413 % ||T1||/||T2|| : 9.4215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.680944 | | 3 7 | 1 1 | 63 | | 0.680944 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.032878 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.032878 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.021409 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.028632 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.028632 | | 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.021409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6441 % Double Excitation Contribution (+/-): 0.4901 % / 0.8658 % ||T1||/||T2|| : 8.5294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.696476 | | 3 7 | 1 1 | 63 | | 0.696476 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.034212 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.034212 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025661 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025661 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.032204 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023289 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4613834016 12.5548810093 2 0.8288235513 22.5534360966 3 1.0422241086 28.3603606522 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.808568261220927 @@ 6 2 -198.441128111534681 @@ 6 3 -198.227727554221900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3155 % Double Excitation Contribution : 4.6845 % ||T1||/||T2|| : 4.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.962362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.055263 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.134710 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047745 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048505 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6869 % Double Excitation Contribution : 4.3131 % ||T1||/||T2|| : 4.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.970774 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.099294 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.041712 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.046516 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058689 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046145 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.046691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1499 % Double Excitation Contribution : 3.8501 % ||T1||/||T2|| : 4.9974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.936926 | | 5 2 | 2 1 | 16 | | -0.272655 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.082216 | | 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042172 | | 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.048678 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.042329 | | 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039243 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4183470784 11.3838030823 2 0.8087841062 22.0081350558 3 1.0319030870 28.0795113666 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.851604584471659 @@ 6 2 -198.461167556662417 @@ 6 3 -198.238048575873364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2755 % / 0.9393 % ||T1||/||T2|| : 9.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.977037 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.025807 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.054995 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023670 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4922 % Double Excitation Contribution (+/-): 0.5522 % / 0.9556 % ||T1||/||T2|| : 8.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.981614 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048322 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.4170 % / 0.8680 % ||T1||/||T2|| : 8.7649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.922378 | | 5 2 | 2 1 | 16 | | -0.356572 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.037880 | | 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4613834016 12.5548810093 2 0.8288235513 22.5534360966 3 1.0422241086 28.3603606522 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.808568261220927 @@ 7 2 -198.441128111534681 @@ 7 3 -198.227727554221872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3155 % Double Excitation Contribution : 4.6845 % ||T1||/||T2|| : 4.5108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.962362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.055263 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047745 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.134710 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057327 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195259 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6869 % Double Excitation Contribution : 4.3131 % ||T1||/||T2|| : 4.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.970774 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.099294 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.041712 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.046516 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058689 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046145 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.046691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195639 Printed all double excitations greater than 0.041536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1499 % Double Excitation Contribution : 3.8501 % ||T1||/||T2|| : 4.9974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.936926 | | 5 3 | 2 1 | 19 | | -0.272655 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.082216 | | 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042172 | | 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.048678 | | 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041633 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.042329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196112 Printed all double excitations greater than 0.039243 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4183470784 11.3838030823 2 0.8087841062 22.0081350558 3 1.0319030870 28.0795113666 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.851604584471659 @@ 7 2 -198.461167556662417 @@ 7 3 -198.238048575873336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7852 % Double Excitation Contribution (+/-): 0.2755 % / 0.9393 % ||T1||/||T2|| : 9.0178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.977037 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.025807 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.054995 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028132 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4922 % Double Excitation Contribution (+/-): 0.5522 % / 0.9556 % ||T1||/||T2|| : 8.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.981614 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048322 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7150 % Double Excitation Contribution (+/-): 0.4170 % / 0.8680 % ||T1||/||T2|| : 8.7649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.922378 | | 5 3 | 2 1 | 19 | | -0.356572 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.037880 | | 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9583279266 26.0774294103 2 0.9590214184 26.0963002803 3 1.2965150581 35.2799693803 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.311623736212084 @@ 8 2 -198.310930244479437 @@ 8 3 -197.973436604718444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2088 % Double Excitation Contribution : 3.7912 % ||T1||/||T2|| : 5.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.691149 | | 3 6 | 1 1 | 24 | | -0.691020 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.070493 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0423 % Double Excitation Contribution : 3.9577 % ||T1||/||T2|| : 4.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.690696 | | 3 6 | 1 1 | 24 | | 0.691204 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.070857 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2011 % Double Excitation Contribution : 5.7989 % ||T1||/||T2|| : 4.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.685358 | | 7 2 | 1 1 | 7 | | 0.685625 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.097526 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.097486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194115 Printed all double excitations greater than 0.048162 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9350791152 25.4447970704 2 0.9589699674 26.0949002290 3 1.2828295439 34.9075675946 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.334872547630880 @@ 8 2 -198.310981695420281 @@ 8 3 -197.987122118943461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6441 % Double Excitation Contribution (+/-): 0.4901 % / 0.8658 % ||T1||/||T2|| : 8.5295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.696477 | | 3 6 | 1 1 | 24 | | 0.696475 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034211 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034211 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032203 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.5458 % / 0.9766 % ||T1||/||T2|| : 8.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.699218 | | 3 6 | 1 1 | 24 | | 0.699235 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.035690 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.035691 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033606 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.033606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.9193 % / 1.5001 % ||T1||/||T2|| : 6.3508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | 0.695500 | | 7 2 | 1 1 | 7 | | 0.695472 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.045893 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.050081 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.045893 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.050080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2699516628304650 Iter. 1: Coupled cluster CCSD energy : -199.2605146290673019 Iter. 2: Coupled cluster CCSD energy : -199.2678827912833128 Iter. 3: Coupled cluster CCSD energy : -199.2690795759530999 Iter. 4: Coupled cluster CCSD energy : -199.2691778662316153 Iter. 5: Coupled cluster CCSD energy : -199.2691935521940536 Iter. 6: Coupled cluster CCSD energy : -199.2691812765438044 Iter. 7: Coupled cluster CCSD energy : -199.2691783955349649 Iter. 8: Coupled cluster CCSD energy : -199.2691778983451343 Iter. 9: Coupled cluster CCSD energy : -199.2691777061240828 Iter. 10: Coupled cluster CCSD energy : -199.2691776834690813 Iter. 11: Coupled cluster CCSD energy : -199.2691776609152896 Iter. 12: Coupled cluster CCSD energy : -199.2691776585524508 CCSD energy converged to within 0.10D-07 is -199.269177658552 Final 2-norm of the CC vector function: 1.03731416D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total RSTAR energy: -199.2699516628 Total CCSD energy: -199.2691776586 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7088321013 19.2883026493 2 0.7182147707 19.5436180706 3 1.0190458638 27.7296485268 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.560345557235735 @@ 1 2 -198.550962887859043 @@ 1 3 -198.250131794776536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4529 % Double Excitation Contribution : 99.5471 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.015146 | | 3 3 | 1 1 | 34 | | 0.015146 | | 6 6 | 1 1 | 55 | | 0.043562 | | 7 7 | 1 1 | 62 | | -0.043562 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616248 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616248 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.263711 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.263711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.013459 Printed all double excitations greater than 0.199547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8721 % Double Excitation Contribution : 98.1279 % ||T1||/||T2|| : 0.1381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.116812 | | 6 6 | 1 1 | 55 | | 0.043326 | | 7 7 | 1 1 | 62 | | 0.043326 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.605623 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.605623 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.273301 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.273301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.027365 Printed all double excitations greater than 0.198119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9806 % Double Excitation Contribution : 15.0194 % ||T1||/||T2|| : 2.3787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.250902 | | 5 5 | 1 1 | 41 | | 0.863641 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.096100 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.254737 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.123796 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.105421 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.105421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184370 Printed all double excitations greater than 0.077510 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9557164013 26.0063661913 2 1.0131752537 27.5699011004 3 1.0646970100 28.9718794051 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.313461257262958 @@ 1 2 -198.256002404853604 @@ 1 3 -198.204480648597752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5036 % Double Excitation Contribution (+/-): 0.2202 % / 1.2763 % ||T1||/||T2|| : 8.1133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.888546 | | 6 6 | 1 1 | 55 | | -0.223612 | | 7 7 | 1 1 | 62 | | -0.223612 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.042377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.198498 Printed all double excitations greater than 0.024466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0942 % Double Excitation Contribution (+/-): 0.3092 % / 0.5966 % ||T1||/||T2|| : 10.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.462472 | | 2 2 | 1 1 | 27 | | -0.352210 | | 3 3 | 1 1 | 34 | | -0.352210 | | 5 5 | 1 1 | 41 | | 0.304075 | | 6 6 | 1 1 | 55 | | -0.447605 | | 7 7 | 1 1 | 62 | | -0.447605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004956 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007349 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007198 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005554 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007349 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007198 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005554 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005561 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015268 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007263 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004507 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003959 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009564 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006479 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004797 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003959 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009564 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006479 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004797 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.009467 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004499 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.005423 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.003972 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.011941 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004499 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.011941 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.005423 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.003972 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004869 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004102 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004869 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004102 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014489 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004246 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.006518 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.010733 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.011842 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.004843 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007423 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.007091 | | 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.004585 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.005963 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.005963 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008257 | | 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003819 | | 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003819 | | 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.006291 | | 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005512 | | 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005512 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004246 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.006518 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.010733 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.011842 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.004843 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007423 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.005963 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.007091 | | 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.004585 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.005963 | | 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003819 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008257 | | 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003819 | | 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005512 | | 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.006291 | | 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005512 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.006652 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.006652 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.018875 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006164 | | 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006098 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.017709 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007739 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.013324 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.013580 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006204 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.006955 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007739 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.013324 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.013580 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006204 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.006955 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.012434 | | 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004085 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006930 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009606 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.005661 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005604 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009606 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.005661 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005604 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005535 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004254 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004823 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004254 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004823 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007312 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005159 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.008256 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.008223 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005159 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.008256 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.008223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199092 Printed all double excitations greater than 0.003807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1316 % Double Excitation Contribution (+/-): 0.1855 % / 0.6828 % ||T1||/||T2|| : 10.6846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.399140 | | 3 3 | 1 1 | 34 | | -0.399140 | | 6 6 | 1 1 | 55 | | 0.578599 | | 7 7 | 1 1 | 62 | | -0.578599 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022881 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020776 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.020776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018637 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2656554264 7.2288518745 2 0.9237894412 25.1375894149 3 1.0407653358 28.3206654242 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.003522232181041 @@ 2 2 -198.345388217306493 @@ 2 3 -198.228412322775370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.961987 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.136137 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048175 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9234 % Double Excitation Contribution : 5.0766 % ||T1||/||T2|| : 4.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.943564 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058425 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.046714 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077879 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049193 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.055551 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.049835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9598 % Double Excitation Contribution : 7.0402 % ||T1||/||T2|| : 3.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.948650 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.053158 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.059211 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.165509 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192831 Printed all double excitations greater than 0.053067 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111265216 5.7450448950 2 0.8977621796 24.4293515972 3 1.0147183529 27.6118909655 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.058051136996596 @@ 2 2 -198.371415478991878 @@ 2 3 -198.254459305659992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8365 % Double Excitation Contribution (+/-): 0.2006 % / 0.9629 % ||T1||/||T2|| : 9.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.975510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.054239 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022831 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.3378 % / 1.1122 % ||T1||/||T2|| : 8.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.314680 | | 5 6 | 2 1 | 39 | | 0.920184 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033550 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.037454 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4830 % Double Excitation Contribution (+/-): 0.6889 % / 1.8282 % ||T1||/||T2|| : 6.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.922172 | | 5 6 | 2 1 | 39 | | 0.280706 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.056512 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.031735 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.086773 | | 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031730 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2656554264 7.2288518745 2 0.9237894412 25.1375894148 3 1.0407653358 28.3206654242 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.003522232181041 @@ 3 2 -198.345388217306493 @@ 3 3 -198.228412322775370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5175 % Double Excitation Contribution : 4.4825 % ||T1||/||T2|| : 4.6162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.961987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048175 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048041 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.136137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9234 % Double Excitation Contribution : 5.0766 % ||T1||/||T2|| : 4.3241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.943564 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058425 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.046714 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077879 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049193 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.049835 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.055551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9598 % Double Excitation Contribution : 7.0402 % ||T1||/||T2|| : 3.6338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.948650 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.053158 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.059211 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.165509 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192831 Printed all double excitations greater than 0.053067 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111265216 5.7450448950 2 0.8977621796 24.4293515972 3 1.0147183529 27.6118909655 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.058051136996625 @@ 3 2 -198.371415478991906 @@ 3 3 -198.254459305659992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8365 % Double Excitation Contribution (+/-): 0.2006 % / 0.9629 % ||T1||/||T2|| : 9.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.975510 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022831 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.054239 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.3378 % / 1.1122 % ||T1||/||T2|| : 8.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.314680 | | 5 7 | 2 1 | 42 | | 0.920184 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033550 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.037454 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4830 % Double Excitation Contribution (+/-): 0.6889 % / 1.8282 % ||T1||/||T2|| : 6.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.922172 | | 5 7 | 2 1 | 42 | | 0.280706 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.056512 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.031735 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.086773 | | 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031730 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7088323995 19.2883107641 2 1.0989578783 29.9041650565 3 1.1030719255 30.0161139763 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.560345259022995 @@ 4 2 -198.170219780271367 @@ 4 3 -198.166105733042457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2384 % Double Excitation Contribution : 99.7616 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.010993 | | 3 2 | 1 1 | 7 | | 0.010993 | | 6 7 | 1 1 | 31 | | -0.031606 | | 7 6 | 1 1 | 24 | | -0.031606 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894212 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.382638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.009765 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9762 % Double Excitation Contribution : 3.0238 % ||T1||/||T2|| : 5.6631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.335637 | | 3 2 | 1 1 | 7 | | -0.335637 | | 6 7 | 1 1 | 31 | | 0.609245 | | 7 6 | 1 1 | 24 | | -0.609245 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047204 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0990 % Double Excitation Contribution : 3.9010 % ||T1||/||T2|| : 4.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.325343 | | 3 2 | 1 1 | 7 | | 0.325343 | | 6 7 | 1 1 | 31 | | 0.611398 | | 7 6 | 1 1 | 24 | | 0.611398 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.067001 | | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047704 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6894438799 18.7607223074 2 1.0646942715 28.9718048883 3 1.0979207976 29.8759446545 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.579733778644709 @@ 4 2 -198.204483387037243 @@ 4 3 -198.171256860993026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8979 % Double Excitation Contribution (+/-): 0.1454 % / 98.9567 % ||T1||/||T2|| : 0.0952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.062507 | | 7 6 | 1 1 | 24 | | 0.062507 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.909618 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.331589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.018951 Printed all double excitations greater than 0.199100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1316 % Double Excitation Contribution (+/-): 0.1857 % / 0.6827 % ||T1||/||T2|| : 10.6842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.399151 | | 3 2 | 1 1 | 7 | | 0.399151 | | 6 7 | 1 1 | 31 | | 0.578591 | | 7 6 | 1 1 | 24 | | 0.578591 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020771 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7273 % Double Excitation Contribution (+/-): 0.1983 % / 1.0744 % ||T1||/||T2|| : 8.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.354951 | | 3 2 | 1 1 | 7 | | -0.354951 | | 6 7 | 1 1 | 31 | | 0.605449 | | 7 6 | 1 1 | 24 | | -0.605449 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.046951 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.022914 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022563 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6642208906 18.0743698547 2 0.9645754860 26.2474341494 3 1.0485756826 28.5331957726 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.604956767939854 @@ 5 2 -198.304602172538011 @@ 5 3 -198.220601975947460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8374 % Double Excitation Contribution : 4.1626 % ||T1||/||T2|| : 4.7983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.212698 | | 3 7 | 1 1 | 63 | | 0.212698 | | 5 1 | 1 2 | 15 | | 0.913877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112321 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.045799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8322 % Double Excitation Contribution : 4.1678 % ||T1||/||T2|| : 4.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.687889 | | 3 7 | 1 1 | 63 | | -0.687889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.067724 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.067724 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062026 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4172 % Double Excitation Contribution : 6.5828 % ||T1||/||T2|| : 3.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.592507 | | 3 7 | 1 1 | 63 | | 0.592507 | | 5 1 | 1 2 | 15 | | -0.240409 | | 5 1 | 2 2 | 16 | | -0.354223 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.073838 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.073838 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.066466 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053936 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053936 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.072778 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.072778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.193305 Printed all double excitations greater than 0.051314 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4126902097 11.2298718552 2 0.7884782942 21.4555858045 3 0.7911058846 21.5270861774 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.856487448874361 @@ 5 2 -198.480699364359225 @@ 5 3 -198.478071773924000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4008 % Double Excitation Contribution (+/-): 0.1252 % / 0.4739 % ||T1||/||T2|| : 12.8803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.972729 | | 5 1 | 2 2 | 16 | | -0.199836 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004083 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009250 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011390 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.007764 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004872 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004234 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008226 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003684 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.003638 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013437 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005189 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005132 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005132 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013825 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007296 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005775 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006728 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006728 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010906 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006019 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003541 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003541 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010176 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008092 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006875 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004199 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008226 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008982 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005183 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004084 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004700 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005988 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007484 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003234 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003844 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004084 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004700 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004005 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005988 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007484 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003234 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003844 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003767 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006149 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003354 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005630 | | 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003288 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003767 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006149 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006171 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003793 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004894 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003379 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004330 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003696 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003793 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004894 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003379 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004330 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003696 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003375 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003277 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003248 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007145 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003653 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005209 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003769 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003701 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004721 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004539 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003547 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003441 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008481 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011044 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003653 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005209 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003769 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003701 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004721 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004539 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003547 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003441 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008481 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011044 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003263 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003263 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008067 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004303 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003988 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009384 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005262 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003407 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005319 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003942 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005832 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006573 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004440 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003263 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003263 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008067 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004303 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003988 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009384 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005262 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003407 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005319 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003942 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005832 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006573 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.003096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3395 % Double Excitation Contribution (+/-): 0.1492 % / 96.5113 % ||T1||/||T2|| : 0.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.125539 | | 3 7 | 1 1 | 63 | | -0.125539 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.678187 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.678187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.036548 Printed all double excitations greater than 0.196632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5913 % Double Excitation Contribution (+/-): 0.1485 % / 94.2602 % ||T1||/||T2|| : 0.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.159443 | | 3 7 | 1 1 | 63 | | -0.159443 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.669988 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.669988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.047292 Printed all double excitations greater than 0.194328 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4477685523 12.1844021144 2 0.8366174204 22.7655180640 3 1.0275246649 27.9603684413 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.821409106228714 @@ 6 2 -198.432560238124012 @@ 6 3 -198.241652993671664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2865 % Double Excitation Contribution : 8.7135 % ||T1||/||T2|| : 3.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.940696 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065557 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.225007 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.067992 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.066362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6015 % Double Excitation Contribution : 4.3985 % ||T1||/||T2|| : 4.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.967576 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.094841 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.043941 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053164 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047392 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4257 % Double Excitation Contribution : 46.5743 % ||T1||/||T2|| : 1.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.671113 | | 5 2 | 2 1 | 16 | | -0.239997 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.631617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.146186 Printed all double excitations greater than 0.136491 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121439077 11.2150062216 2 0.8147777796 22.1712312071 3 0.9715392414 26.4369275732 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.857033750875274 @@ 6 2 -198.454399878928371 @@ 6 3 -198.297638417137534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3085 % Double Excitation Contribution (+/-): 0.1830 % / 1.5085 % ||T1||/||T2|| : 7.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.973478 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030654 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.085179 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.3888 % / 1.0104 % ||T1||/||T2|| : 8.3944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.977697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.047341 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.038827 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9326 % Double Excitation Contribution (+/-): 1.9618 % / 60.1056 % ||T1||/||T2|| : 0.7818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.534644 | | 5 2 | 1 1 | 15 | | 0.210166 | | 5 2 | 2 1 | 16 | | -0.184212 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.727914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.123179 Printed all double excitations greater than 0.157566 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4477685523 12.1844021144 2 0.8366174204 22.7655180640 3 1.0275246649 27.9603684413 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.821409106228714 @@ 7 2 -198.432560238124040 @@ 7 3 -198.241652993671664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2865 % Double Excitation Contribution : 8.7135 % ||T1||/||T2|| : 3.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.940696 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065557 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.067992 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.225007 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.066362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6015 % Double Excitation Contribution : 4.3985 % ||T1||/||T2|| : 4.6621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.967576 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.094841 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.043941 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053164 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047392 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4257 % Double Excitation Contribution : 46.5743 % ||T1||/||T2|| : 1.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.671113 | | 5 3 | 2 1 | 19 | | -0.239997 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.631617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.146186 Printed all double excitations greater than 0.136491 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121439077 11.2150062216 2 0.8147777796 22.1712312071 3 0.9715392414 26.4369275732 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.857033750875274 @@ 7 2 -198.454399878928399 @@ 7 3 -198.297638417137563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3085 % Double Excitation Contribution (+/-): 0.1830 % / 1.5085 % ||T1||/||T2|| : 7.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.973478 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030654 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.085179 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.3888 % / 1.0104 % ||T1||/||T2|| : 8.3944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.977697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.047341 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.038827 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9326 % Double Excitation Contribution (+/-): 1.9618 % / 60.1056 % ||T1||/||T2|| : 0.7818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.534644 | | 5 3 | 1 1 | 18 | | 0.210166 | | 5 3 | 2 1 | 19 | | -0.184212 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.727914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.123179 Printed all double excitations greater than 0.157566 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7849243375 21.3588777244 2 0.9645748956 26.2474180841 3 0.9654713338 26.2718114077 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.484253321017974 @@ 8 2 -198.304602762929477 @@ 8 3 -198.303706324752568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6946 % Double Excitation Contribution : 99.3054 % ||T1||/||T2|| : 0.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.056421 | | 3 6 | 1 1 | 24 | | 0.056421 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.687908 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.687908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.016669 Printed all double excitations greater than 0.199304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8321 % Double Excitation Contribution : 4.1679 % ||T1||/||T2|| : 4.7951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.687889 | | 3 6 | 1 1 | 24 | | 0.687889 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.067723 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8436 % Double Excitation Contribution : 4.1564 % ||T1||/||T2|| : 4.8020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.687106 | | 3 6 | 1 1 | 24 | | -0.687106 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.067945 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067945 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.049298 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7884787970 21.4555994862 2 0.9408422441 25.6016197843 3 0.9634471657 26.2167309910 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.480698861565145 @@ 8 2 -198.328335414485480 @@ 8 3 -198.305730492884351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3392 % Double Excitation Contribution (+/-): 0.1491 % / 96.5116 % ||T1||/||T2|| : 0.1859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.125535 | | 3 6 | 1 1 | 24 | | -0.125535 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.678190 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.678190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.036547 Printed all double excitations greater than 0.196632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6548 % Double Excitation Contribution (+/-): 0.3323 % / 1.0129 % ||T1||/||T2|| : 8.5636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.692773 | | 3 6 | 1 1 | 24 | | 0.692773 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.033841 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.033841 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027139 | | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028179 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027139 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198650 Printed all double excitations greater than 0.023197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5232 % Double Excitation Contribution (+/-): 0.3785 % / 1.0983 % ||T1||/||T2|| : 8.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.696673 | | 3 6 | 1 1 | 24 | | 0.696673 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034355 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.034355 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027413 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.027413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024305 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2691776585524508 Iter. 1: Coupled cluster CC3 energy : -199.2847157772252444 Iter. 2: Coupled cluster CC3 energy : -199.2839478223952767 Iter. 3: Coupled cluster CC3 energy : -199.2845492059828132 Iter. 4: Coupled cluster CC3 energy : -199.2845878004120266 Iter. 5: Coupled cluster CC3 energy : -199.2845722719096102 Iter. 6: Coupled cluster CC3 energy : -199.2845707318373343 Iter. 7: Coupled cluster CC3 energy : -199.2845716440627939 Iter. 8: Coupled cluster CC3 energy : -199.2845711290439397 Iter. 9: Coupled cluster CC3 energy : -199.2845712433545486 Iter. 10: Coupled cluster CC3 energy : -199.2845711912798095 Iter. 11: Coupled cluster CC3 energy : -199.2845712119363668 Iter. 12: Coupled cluster CC3 energy : -199.2845712134574967 CC3 energy converged to within 0.10D-07 is -199.284571213457 Final 2-norm of the CC vector function: 8.33641245D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total RSTAR energy: -199.2691776586 Total CC3 energy: -199.2845712135 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.019046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5422731312 14.7560025192 2 0.5606066106 15.2548818725 3 0.9708293746 26.4176111153 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.742298082280826 @@ 1 2 -198.723964602826953 @@ 1 3 -198.313741838829856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2140 % Double Excitation Contribution : 99.7860 % ||T1||/||T2|| : 0.0463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.009708 | | 3 3 | 1 1 | 34 | | 0.009708 | | 6 6 | 1 1 | 55 | | 0.029264 | | 7 7 | 1 1 | 62 | | -0.029264 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.635237 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.635237 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.215761 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.215761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.009252 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9325 % Double Excitation Contribution : 99.0675 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.082663 | | 6 6 | 1 1 | 55 | | 0.029337 | | 7 7 | 1 1 | 62 | | 0.029337 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620353 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620353 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.243830 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.019313 Printed all double excitations greater than 0.199065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7058 % Double Excitation Contribution : 33.2942 % ||T1||/||T2|| : 1.4155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.785269 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.391016 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153091 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.220301 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.220301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.163347 Printed all double excitations greater than 0.115402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543863 14.799272 2 0.562047 15.294071 3 0.971594 26.438420 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.971594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543839 14.798622 2 0.562025 15.293483 3 0.971587 26.438230 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.312984100850855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2159 % Double Excitation Contribution : 99.7841 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.009748 | | 3 3 | 1 1 | 34 | | 0.009748 | | 6 6 | 1 1 | 55 | | 0.029412 | | 7 7 | 1 1 | 62 | | -0.029412 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.634826 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.634826 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.216691 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.216691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.009294 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9360 % Double Excitation Contribution : 99.0640 % ||T1||/||T2|| : 0.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.082766 | | 6 6 | 1 1 | 55 | | 0.029461 | | 7 7 | 1 1 | 62 | | 0.029461 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620023 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620023 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.244488 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.244488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.019350 Printed all double excitations greater than 0.199062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0194 % Double Excitation Contribution : 32.9806 % ||T1||/||T2|| : 1.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.786957 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.389957 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153084 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.217935 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.217935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.163731 Printed all double excitations greater than 0.114858 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555936 15.127781 2 0.573061 15.593792 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.573061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555637 15.119641 2 0.572788 15.586351 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555644 15.119835 2 0.572794 15.586529 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.711776804109604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2286 % Double Excitation Contribution : 99.7714 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010152 | | 3 3 | 1 1 | 34 | | 0.010152 | | 6 6 | 1 1 | 55 | | 0.030325 | | 7 7 | 1 1 | 62 | | -0.030325 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631950 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631950 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223215 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.009562 Printed all double excitations greater than 0.199771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9634 % Double Excitation Contribution : 99.0366 % ||T1||/||T2|| : 0.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.083656 | | 6 6 | 1 1 | 55 | | 0.030317 | | 7 7 | 1 1 | 62 | | 0.030317 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617706 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.617706 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.249063 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.249063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.019631 Printed all double excitations greater than 0.199034 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556106 15.132425 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556094 15.132100 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.728476742662679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2291 % Double Excitation Contribution : 99.7709 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010160 | | 3 3 | 1 1 | 34 | | 0.010160 | | 6 6 | 1 1 | 55 | | 0.030367 | | 7 7 | 1 1 | 62 | | -0.030367 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631844 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631844 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223444 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.009573 Printed all double excitations greater than 0.199771 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.064697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9528236887 25.9276514770 2 1.0129001684 27.5624156497 3 1.0648904244 28.9771424795 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.331747524779217 @@ 1 2 -198.271671045018792 @@ 1 3 -198.219680789071646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0459 % Double Excitation Contribution (+/-): 0.2815 % / 1.6726 % ||T1||/||T2|| : 7.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.897876 | | 6 6 | 1 1 | 55 | | -0.205291 | | 7 7 | 1 1 | 62 | | -0.205291 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.3736 % / 0.7393 % ||T1||/||T2|| : 9.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.466606 | | 2 2 | 1 1 | 27 | | -0.358214 | | 3 3 | 1 1 | 34 | | -0.358214 | | 5 5 | 1 1 | 41 | | 0.274704 | | 6 6 | 1 1 | 55 | | -0.449954 | | 7 7 | 1 1 | 62 | | -0.449954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 | | 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 | | 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 | | 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 | | 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 | | 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 | | 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 | | 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 | | 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 | | 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007272 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007272 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 | | 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 | | 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9285 % Double Excitation Contribution (+/-): 0.2219 % / 0.8496 % ||T1||/||T2|| : 9.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.404170 | | 3 3 | 1 1 | 34 | | -0.404170 | | 6 6 | 1 1 | 55 | | 0.574203 | | 7 7 | 1 1 | 62 | | -0.574203 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 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= 1.064890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952824 25.927652 2 1.012900 27.562420 3 1.064891 28.977149 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.219680544673452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0459 % Double Excitation Contribution (+/-): 0.2815 % / 1.6726 % ||T1||/||T2|| : 7.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.897876 | | 6 6 | 1 1 | 55 | | -0.205291 | | 7 7 | 1 1 | 62 | | -0.205291 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8871 % Double Excitation Contribution (+/-): 0.3736 % / 0.7393 % ||T1||/||T2|| : 9.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.466606 | | 2 2 | 1 1 | 27 | | -0.358215 | | 3 3 | 1 1 | 34 | | -0.358215 | | 5 5 | 1 1 | 41 | | 0.274703 | | 6 6 | 1 1 | 55 | | -0.449954 | | 7 7 | 1 1 | 62 | | -0.449954 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 | | 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 | | 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 | | 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 | | 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 | | 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 | | 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 | | 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 | | 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 | | 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007273 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007273 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 | | 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 | | 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.004220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9285 % Double Excitation Contribution (+/-): 0.2219 % / 0.8496 % ||T1||/||T2|| : 9.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | 0.404170 | | 3 3 | 1 1 | 34 | | -0.404170 | | 6 6 | 1 1 | 55 | | 0.574203 | | 7 7 | 1 1 | 62 | | -0.574203 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020702 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952906 25.929903 2 1.012902 27.562459 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.271669465612121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0522 % Double Excitation Contribution (+/-): 0.2808 % / 1.6670 % ||T1||/||T2|| : 7.0951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.897669 | | 6 6 | 1 1 | 55 | | -0.205675 | | 7 7 | 1 1 | 62 | | -0.205675 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048760 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029923 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8885 % Double Excitation Contribution (+/-): 0.3729 % / 0.7386 % ||T1||/||T2|| : 9.4322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.466639 | | 2 2 | 1 1 | 27 | | -0.358104 | | 3 3 | 1 1 | 34 | | -0.358104 | | 5 5 | 1 1 | 41 | | 0.275251 | | 6 6 | 1 1 | 55 | | -0.449854 | | 7 7 | 1 1 | 62 | | -0.449854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005663 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008289 | | 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008253 | | 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006240 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008289 | | 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008253 | | 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006240 | | 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006059 | | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017075 | | 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007889 | | 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004869 | | 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004262 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011154 | | 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004370 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007175 | | 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005196 | | 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004262 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011154 | | 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004370 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007175 | | 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005196 | | 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010365 | | 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006360 | | 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004507 | | 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013376 | | 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 | | 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013376 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006360 | | 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004507 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 | | 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004253 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 | | 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004253 | | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016403 | | 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004468 | | 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007128 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012353 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016396 | | 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006148 | | 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007499 | | 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011043 | | 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005876 | | 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006273 | | 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006273 | | 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 | | 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009452 | | 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005679 | | 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005679 | | 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004468 | | 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007128 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012353 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016396 | | 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006148 | | 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007499 | | 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006273 | | 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011043 | | 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005876 | | 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006273 | | 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 | | 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005679 | | 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009452 | | 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005679 | | 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007167 | | 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007167 | | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020103 | | 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006179 | | 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006666 | | 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019345 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014717 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015888 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006664 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007705 | | 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014717 | | 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015888 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006664 | | 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007705 | | 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014525 | | 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007744 | | 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009848 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007248 | | 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006603 | | 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009848 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007248 | | 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006603 | | 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005837 | | 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004609 | | 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005238 | | 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004609 | | 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005238 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007995 | | 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005430 | | 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009960 | | 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004288 | | 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009210 | | 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004523 | | 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005430 | | 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009960 | | 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004288 | | 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009210 | | 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.004217 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.952906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.952989 25.932148 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.331582298442299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0596 % Double Excitation Contribution (+/-): 0.2795 % / 1.6609 % ||T1||/||T2|| : 7.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.897463 | | 6 6 | 1 1 | 55 | | -0.206055 | | 7 7 | 1 1 | 62 | | -0.206055 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048704 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029841 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027860 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631467937 7.1605885060 2 0.9210944259 25.0642543165 3 1.0355777107 28.1795029657 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.021424419793590 @@ 2 2 -198.363476787567549 @@ 2 3 -198.248993502735544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3241 % Double Excitation Contribution : 5.6759 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.955647 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163261 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9624 % Double Excitation Contribution : 7.0376 % ||T1||/||T2|| : 3.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.934365 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075690 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056398 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092068 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054995 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067401 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1651 % Double Excitation Contribution : 10.8349 % ||T1||/||T2|| : 2.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.933851 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072184 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071789 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220229 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188855 Printed all double excitations greater than 0.065833 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= 1.035578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263153 7.160762 2 0.921096 25.064305 3 1.035578 28.179514 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.248993100620396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3241 % Double Excitation Contribution : 5.6759 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.955648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163260 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.934381 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075675 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056384 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092047 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054989 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067384 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1699 % Double Excitation Contribution : 10.8301 % ||T1||/||T2|| : 2.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.933874 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072172 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071770 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220173 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.921096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263321 7.165331 2 0.921115 25.064821 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.363455945798904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3550 % Double Excitation Contribution : 5.6450 % ||T1||/||T2|| : 4.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.955828 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.162600 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054935 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0391 % Double Excitation Contribution : 6.9609 % ||T1||/||T2|| : 3.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.934827 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075044 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.055866 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.091700 | | 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054860 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067001 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.068602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052767 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264197 7.189158 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264196 7.189134 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.020375397959953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4966 % Double Excitation Contribution : 5.5034 % ||T1||/||T2|| : 4.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.956658 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159556 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054271 | | 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046919 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.014718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099645067 5.7134248615 2 0.8955968041 24.3704287325 3 1.0068479195 27.3977255793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.074606706785033 @@ 2 2 -198.388974409396042 @@ 2 3 -198.277723293930450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5684 % Double Excitation Contribution (+/-): 0.2262 % / 1.2054 % ||T1||/||T2|| : 8.2976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.973781 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065185 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9907 % Double Excitation Contribution (+/-): 0.4606 % / 1.5487 % ||T1||/||T2|| : 6.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.311015 | | 5 6 | 2 1 | 39 | | 0.917036 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033203 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040038 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045280 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6687 % Double Excitation Contribution (+/-): 1.3995 % / 17.9318 % ||T1||/||T2|| : 2.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.825125 | | 1 2 | 2 1 | 16 | | -0.209311 | | 5 6 | 2 1 | 39 | | 0.251085 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.379138 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.100922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.179632 Printed all double excitations greater than 0.087935 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= 1.006848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209966 5.713470 2 0.895579 24.369940 3 1.006926 27.399838 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.277645667984729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5686 % Double Excitation Contribution (+/-): 0.2263 % / 1.2052 % ||T1||/||T2|| : 8.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.973784 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065169 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.4605 % / 1.5486 % ||T1||/||T2|| : 6.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.310992 | | 5 6 | 2 1 | 39 | | 0.917049 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033202 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040029 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045272 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2691 % Double Excitation Contribution (+/-): 1.3831 % / 17.3478 % ||T1||/||T2|| : 2.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.828860 | | 1 2 | 2 1 | 16 | | -0.208809 | | 5 6 | 2 1 | 39 | | 0.251648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.371951 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.101425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.180299 Printed all double excitations greater than 0.086558 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= 0.895579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210109 5.717367 2 0.895618 24.370997 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.388953542205257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution (+/-): 0.2255 % / 1.1989 % ||T1||/||T2|| : 8.3189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.973846 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.064922 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025812 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution (+/-): 0.4559 % / 1.5331 % ||T1||/||T2|| : 7.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | -0.310808 | | 5 6 | 2 1 | 39 | | 0.917299 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.032881 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039825 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045056 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210890 5.738596 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210890 5.738596 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.073681684246367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6105 % Double Excitation Contribution (+/-): 0.2225 % / 1.1670 % ||T1||/||T2|| : 8.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.974152 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063566 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025512 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023575 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631467937 7.1605885060 2 0.9210944259 25.0642543165 3 1.0355777107 28.1795029657 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.021424419793590 @@ 3 2 -198.363476787567549 @@ 3 3 -198.248993502735573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3241 % Double Excitation Contribution : 5.6759 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.955647 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050518 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9624 % Double Excitation Contribution : 7.0376 % ||T1||/||T2|| : 3.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.934365 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056398 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075690 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092068 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054995 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069281 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192834 Printed all double excitations greater than 0.053057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1651 % Double Excitation Contribution : 10.8349 % ||T1||/||T2|| : 2.8687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933851 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072184 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071789 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220229 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188855 Printed all double excitations greater than 0.065833 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= 1.035578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263153 7.160762 2 0.921096 25.064305 3 1.035578 28.179514 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.248993100620396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3241 % Double Excitation Contribution : 5.6759 % ||T1||/||T2|| : 4.0766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.955648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050517 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194241 Printed all double excitations greater than 0.047648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9651 % Double Excitation Contribution : 7.0349 % ||T1||/||T2|| : 3.6352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.934381 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056384 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075675 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092047 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054989 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069256 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.192837 Printed all double excitations greater than 0.053047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1699 % Double Excitation Contribution : 10.8301 % ||T1||/||T2|| : 2.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933874 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072172 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071770 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220173 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188860 Printed all double excitations greater than 0.065818 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.921096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263321 7.165331 2 0.921115 25.064821 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.363455945798904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3550 % Double Excitation Contribution : 5.6450 % ||T1||/||T2|| : 4.0884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.955828 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054935 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050487 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.162600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0391 % Double Excitation Contribution : 6.9609 % ||T1||/||T2|| : 3.6559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.934827 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.055866 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075044 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.091700 | | 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054860 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.068602 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052767 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264197 7.189158 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264196 7.189134 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.020375397959924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4966 % Double Excitation Contribution : 5.5034 % ||T1||/||T2|| : 4.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.956658 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054271 | | 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050335 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046919 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.014718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099645067 5.7134248615 2 0.8955968041 24.3704287325 3 1.0068479195 27.3977255793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.074606706785033 @@ 3 2 -198.388974409396013 @@ 3 3 -198.277723293930450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5684 % Double Excitation Contribution (+/-): 0.2262 % / 1.2054 % ||T1||/||T2|| : 8.2976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.973781 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065185 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9907 % Double Excitation Contribution (+/-): 0.4606 % / 1.5487 % ||T1||/||T2|| : 6.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.311015 | | 5 7 | 2 1 | 42 | | 0.917036 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033203 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040038 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045280 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6687 % Double Excitation Contribution (+/-): 1.3995 % / 17.9318 % ||T1||/||T2|| : 2.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.825125 | | 1 3 | 2 1 | 19 | | -0.209311 | | 5 7 | 2 1 | 42 | | 0.251085 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.379138 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.100922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.179632 Printed all double excitations greater than 0.087935 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= 1.006848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209966 5.713470 2 0.895579 24.369940 3 1.006926 27.399838 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.277645667984729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5686 % Double Excitation Contribution (+/-): 0.2263 % / 1.2052 % ||T1||/||T2|| : 8.2982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.973784 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065169 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9909 % Double Excitation Contribution (+/-): 0.4605 % / 1.5486 % ||T1||/||T2|| : 6.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.310992 | | 5 7 | 2 1 | 42 | | 0.917049 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033202 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040029 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045272 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2691 % Double Excitation Contribution (+/-): 1.3831 % / 17.3478 % ||T1||/||T2|| : 2.0830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.828860 | | 1 3 | 2 1 | 19 | | -0.208809 | | 5 7 | 2 1 | 42 | | 0.251648 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.371951 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.101425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.180299 Printed all double excitations greater than 0.086558 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= 0.895579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210109 5.717367 2 0.895618 24.370997 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.388953542205257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5756 % Double Excitation Contribution (+/-): 0.2255 % / 1.1989 % ||T1||/||T2|| : 8.3189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.973846 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025812 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.064922 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0110 % Double Excitation Contribution (+/-): 0.4559 % / 1.5331 % ||T1||/||T2|| : 7.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.310808 | | 5 7 | 2 1 | 42 | | 0.917299 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.032881 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039825 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045056 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210890 5.738596 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210890 5.738596 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.073681684246367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6105 % Double Excitation Contribution (+/-): 0.2225 % / 1.1670 % ||T1||/||T2|| : 8.4243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.974152 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025512 | | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063566 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023575 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.103072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5394077829 14.6780324270 2 1.0631153961 28.9288415040 3 1.0993051361 29.9136144221 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.745163430534177 @@ 4 2 -198.221455817314904 @@ 4 3 -198.185266077368141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1110 % Double Excitation Contribution : 99.8890 % ||T1||/||T2|| : 0.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.006965 | | 3 2 | 1 1 | 7 | | 0.006965 | | 6 7 | 1 1 | 31 | | -0.021069 | | 7 6 | 1 1 | 24 | | -0.021069 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922343 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.006664 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9657 % Double Excitation Contribution : 91.0343 % ||T1||/||T2|| : 0.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.160988 | | 3 2 | 1 1 | 7 | | 0.160988 | | 6 7 | 1 1 | 31 | | 0.136739 | | 7 6 | 1 1 | 24 | | 0.136739 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288481 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.877070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.059886 Printed all double excitations greater than 0.190824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3522 % Double Excitation Contribution : 3.6478 % ||T1||/||T2|| : 5.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.337738 | | 3 2 | 1 1 | 7 | | -0.337738 | | 6 7 | 1 1 | 31 | | 0.605508 | | 7 6 | 1 1 | 24 | | -0.605508 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 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= 1.099305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539539 14.681604 2 1.063314 28.934257 3 1.099302 29.913532 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.185269123375974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1110 % Double Excitation Contribution : 99.8890 % ||T1||/||T2|| : 0.0333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.006961 | | 3 2 | 1 1 | 7 | | 0.006961 | | 6 7 | 1 1 | 31 | | -0.021073 | | 7 6 | 1 1 | 24 | | -0.021073 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922300 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.006665 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0423 % Double Excitation Contribution : 90.9577 % ||T1||/||T2|| : 0.3153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.161586 | | 3 2 | 1 1 | 7 | | 0.161586 | | 6 7 | 1 1 | 31 | | 0.137430 | | 7 6 | 1 1 | 24 | | 0.137430 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288397 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.876643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.060141 Printed all double excitations greater than 0.190744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3522 % Double Excitation Contribution : 3.6478 % ||T1||/||T2|| : 5.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.337738 | | 3 2 | 1 1 | 7 | | -0.337738 | | 6 7 | 1 1 | 31 | | 0.605508 | | 7 6 | 1 1 | 24 | | -0.605508 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 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= 1.063314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540780 14.715371 2 1.065189 28.985258 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= 1.065189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540716 14.713627 2 1.065092 28.982633 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.219479006706052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1118 % Double Excitation Contribution : 99.8882 % ||T1||/||T2|| : 0.0335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.007000 | | 3 2 | 1 1 | 7 | | 0.007000 | | 6 7 | 1 1 | 31 | | -0.021147 | | 7 6 | 1 1 | 24 | | -0.021147 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.921886 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.311554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.006687 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8340 % Double Excitation Contribution : 90.1660 % ||T1||/||T2|| : 0.3303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.166728 | | 3 2 | 1 1 | 7 | | 0.166728 | | 6 7 | 1 1 | 31 | | 0.145424 | | 7 6 | 1 1 | 24 | | 0.145424 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.287443 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.872311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.062718 Printed all double excitations greater than 0.189912 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556504 15.143257 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556083 15.131787 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556094 15.132095 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.728476924720837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1206 % Double Excitation Contribution : 99.8794 % ||T1||/||T2|| : 0.0347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.007378 | | 3 2 | 1 1 | 7 | | 0.007378 | | 6 7 | 1 1 | 31 | | -0.022027 | | 7 6 | 1 1 | 24 | | -0.022027 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916885 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.324248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.006945 Printed all double excitations greater than 0.199879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.097921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5112723488 13.9124283197 2 0.9970467968 27.1310234628 3 1.0649014992 28.9774438394 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.773298864636132 @@ 4 2 -198.287524416667310 @@ 4 3 -198.219669714298618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4015 % Double Excitation Contribution (+/-): 0.1354 % / 99.4631 % ||T1||/||T2|| : 0.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.040508 | | 7 6 | 1 1 | 24 | | 0.040508 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941786 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.237566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.012673 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8277 % Double Excitation Contribution (+/-): 0.1525 % / 93.0197 % ||T1||/||T2|| : 0.2707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.164000 | | 3 2 | 1 1 | 7 | | -0.164000 | | 6 7 | 1 1 | 31 | | 0.082364 | | 7 6 | 1 1 | 24 | | -0.082364 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228279 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.907968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052260 Printed all double excitations greater than 0.193052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.2222 % / 0.8511 % ||T1||/||T2|| : 9.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.404226 | | 3 2 | 1 1 | 7 | | 0.404226 | | 6 7 | 1 1 | 31 | | 0.574156 | | 7 6 | 1 1 | 24 | | 0.574156 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023672 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 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= 1.064901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512558 13.947421 2 0.998872 27.180686 3 1.064892 28.977182 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.219679344427021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4041 % Double Excitation Contribution (+/-): 0.1354 % / 99.4604 % ||T1||/||T2|| : 0.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.040657 | | 7 6 | 1 1 | 24 | | 0.040657 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941370 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.238920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.012714 Printed all double excitations greater than 0.199595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0856 % Double Excitation Contribution (+/-): 0.1526 % / 92.7618 % ||T1||/||T2|| : 0.2762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.166579 | | 3 2 | 1 1 | 7 | | -0.166579 | | 6 7 | 1 1 | 31 | | 0.084949 | | 7 6 | 1 1 | 24 | | -0.084949 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228974 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.906289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.053238 Printed all double excitations greater than 0.192784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9281 % Double Excitation Contribution (+/-): 0.2218 % / 0.8501 % ||T1||/||T2|| : 9.6068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.404210 | | 3 2 | 1 1 | 7 | | 0.404210 | | 6 7 | 1 1 | 31 | | 0.574173 | | 7 6 | 1 1 | 24 | | 0.574173 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023653 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020707 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= 0.998872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515057 14.015418 2 1.002412 27.277007 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= 1.002412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514925 14.011830 2 1.002226 27.271947 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= 1.002226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514932 14.012017 2 1.002235 27.272193 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.282336527722919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution (+/-): 0.1354 % / 99.4556 % ||T1||/||T2|| : 0.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.040932 | | 7 6 | 1 1 | 24 | | 0.040932 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.940606 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.241381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.012792 Printed all double excitations greater than 0.199591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5964 % Double Excitation Contribution (+/-): 0.1526 % / 92.2510 % ||T1||/||T2|| : 0.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.171456 | | 3 2 | 1 1 | 7 | | -0.171456 | | 6 7 | 1 1 | 31 | | 0.090072 | | 7 6 | 1 1 | 24 | | -0.090072 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.230196 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.903012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.055123 Printed all double excitations greater than 0.192254 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530927 14.447268 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530460 14.434555 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530474 14.434926 Converged root to diff. -0.000014 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.754097435801725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4420 % Double Excitation Contribution (+/-): 0.1350 % / 99.4229 % ||T1||/||T2|| : 0.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.042722 | | 7 6 | 1 1 | 24 | | 0.042722 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.935815 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.256397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.013297 Printed all double excitations greater than 0.199557 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.048576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6555038115 17.8371660651 2 0.9507084799 25.8700937196 3 0.9767215605 26.5779456486 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.629067401982326 @@ 5 2 -198.333862733507914 @@ 5 3 -198.307849652970219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0370 % Double Excitation Contribution : 4.9630 % ||T1||/||T2|| : 4.3760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.919613 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.125010 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050824 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049144 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.049144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9059 % Double Excitation Contribution : 55.0941 % ||T1||/||T2|| : 0.9028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.469070 | | 3 7 | 1 1 | 63 | | -0.469070 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.494396 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.494396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.134024 Printed all double excitations greater than 0.148451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.6594 % Double Excitation Contribution : 43.3406 % ||T1||/||T2|| : 1.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.530160 | | 3 7 | 1 1 | 63 | | -0.530160 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.437959 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.437959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.150545 Printed all double excitations greater than 0.131667 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655823 17.845856 2 0.953034 25.933375 3 0.978983 26.639475 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.978983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655814 17.845606 2 0.952969 25.931595 3 0.978908 26.637436 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.305663410084406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0506 % Double Excitation Contribution : 4.9494 % ||T1||/||T2|| : 4.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.919462 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124876 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050762 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048841 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.3581 % Double Excitation Contribution : 46.6419 % ||T1||/||T2|| : 1.0696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.511665 | | 3 7 | 1 1 | 63 | | -0.511665 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.450014 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.450014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.146093 Printed all double excitations greater than 0.136590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7439 % Double Excitation Contribution : 51.2561 % ||T1||/||T2|| : 0.9752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.491914 | | 3 7 | 1 1 | 63 | | -0.491914 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.480570 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.480570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139634 Printed all double excitations greater than 0.143187 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= 0.952969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655926 17.848646 2 0.953692 25.951278 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= 0.953692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655923 17.848566 2 0.953675 25.950812 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.330896379441583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0547 % Double Excitation Contribution : 4.9453 % ||T1||/||T2|| : 4.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.919419 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124836 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050744 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048760 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.3414 % Double Excitation Contribution : 43.6586 % ||T1||/||T2|| : 1.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.525893 | | 3 7 | 1 1 | 63 | | -0.525893 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.433321 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.433321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.150122 Printed all double excitations greater than 0.132149 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657096 17.880482 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657092 17.880374 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.627479546665057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1037 % Double Excitation Contribution : 4.8963 % ||T1||/||T2|| : 4.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.195603 | | 3 7 | 1 1 | 63 | | 0.195603 | | 5 1 | 1 2 | 15 | | 0.918851 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124367 | | 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050522 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047636 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044255 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.791106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138975489 11.2627252271 2 0.6489791824 17.6596218777 3 0.6524376115 17.7537305186 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.870673664541812 @@ 5 2 -198.635592031014653 @@ 5 3 -198.632133601993189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3284 % Double Excitation Contribution (+/-): 0.1351 % / 0.5366 % ||T1||/||T2|| : 12.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.972643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004170 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009962 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012292 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008028 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005040 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004435 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008643 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003910 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004113 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014051 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005580 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005252 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005252 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015808 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007818 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005949 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007349 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007349 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011712 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006434 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003767 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003767 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010730 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008272 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007093 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004281 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008643 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009575 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005475 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004502 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004962 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006563 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008173 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003493 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004094 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004502 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004962 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004209 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006563 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008173 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003493 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004094 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006304 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003464 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006304 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006551 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003857 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003571 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004429 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003601 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003857 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003571 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004429 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003601 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003435 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007352 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003910 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005436 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003791 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004650 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004673 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003665 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003496 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009143 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011743 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003910 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005436 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003791 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004650 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004673 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003665 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003496 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009143 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011743 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009053 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003334 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004598 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004142 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010516 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005762 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003469 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008771 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004997 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006305 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006953 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004638 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003430 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003430 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009053 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003334 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004598 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004142 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010516 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005762 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003469 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008771 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004997 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006305 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006953 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004638 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003430 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9643 % Double Excitation Contribution (+/-): 0.1341 % / 98.9017 % ||T1||/||T2|| : 0.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.063209 | | 3 7 | 1 1 | 63 | | -0.063209 | | 6 2 | 1 1 | 29 | | -0.023825 | | 7 3 | 1 1 | 36 | | 0.023825 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685201 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.019640 Printed all double excitations greater than 0.199033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4537 % Double Excitation Contribution (+/-): 0.1275 % / 98.4188 % ||T1||/||T2|| : 0.1215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.069648 | | 3 7 | 1 1 | 63 | | -0.069648 | | 5 1 | 1 1 | 1 | | -0.026912 | | 5 1 | 1 2 | 15 | | -0.050534 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683404 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.024114 Printed all double excitations greater than 0.198541 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.652438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414092 11.268003 2 0.651967 17.740918 3 0.655404 17.834447 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414089 11.267924 2 0.651905 17.739243 3 0.655343 17.832789 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.629228238391136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.1348 % / 0.5349 % ||T1||/||T2|| : 12.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.972654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9886 % Double Excitation Contribution (+/-): 0.1339 % / 98.8775 % ||T1||/||T2|| : 0.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.064116 | | 3 7 | 1 1 | 63 | | -0.064116 | | 6 2 | 1 1 | 29 | | -0.023940 | | 7 3 | 1 1 | 36 | | 0.023940 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.019886 Printed all double excitations greater than 0.199009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4816 % Double Excitation Contribution (+/-): 0.1273 % / 98.3911 % ||T1||/||T2|| : 0.1226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.070726 | | 3 7 | 1 1 | 63 | | -0.070726 | | 5 1 | 1 1 | 1 | | -0.027265 | | 5 1 | 1 2 | 15 | | -0.050064 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683274 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.024344 Printed all double excitations greater than 0.198513 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= 0.651905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414092 11.268017 2 0.651978 17.741218 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.632593424881605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3302 % Double Excitation Contribution (+/-): 0.1348 % / 0.5349 % ||T1||/||T2|| : 12.1781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.972654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9886 % Double Excitation Contribution (+/-): 0.1339 % / 98.8775 % ||T1||/||T2|| : 0.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.064116 | | 3 7 | 1 1 | 63 | | -0.064116 | | 6 2 | 1 1 | 29 | | -0.023940 | | 7 3 | 1 1 | 36 | | 0.023940 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.019886 Printed all double excitations greater than 0.199009 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414404 11.276514 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414404 11.276506 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.870167224758774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1344 % / 0.5324 % ||T1||/||T2|| : 12.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.972670 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004166 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009916 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012235 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008020 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005032 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004425 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008621 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003898 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004089 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014023 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005562 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005239 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005239 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015672 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007784 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005944 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007305 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007305 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011672 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006409 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003752 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003752 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010697 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008264 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007085 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004278 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008621 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009539 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005461 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004473 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004948 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006518 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008121 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003476 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004077 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004473 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004948 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004198 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006518 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008121 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003476 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004077 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006298 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003450 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005699 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006298 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006527 | | 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003859 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004945 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003555 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004421 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003608 | | 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003859 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004945 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003555 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004421 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003608 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003431 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003276 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007344 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003886 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005418 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003794 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004658 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004668 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003660 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003494 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009101 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011706 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003886 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005418 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003794 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004658 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004668 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003660 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003494 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009101 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011706 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008981 | | 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003316 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004583 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004135 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010432 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005724 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003467 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008551 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004914 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006267 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006934 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004628 | | 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003407 | | 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003407 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008981 | | 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003316 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004583 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004135 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010432 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005724 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003467 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008551 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004914 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006267 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006934 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004628 | | 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003407 | | 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003266 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.027525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380735547 11.9205878101 2 0.8365258305 22.7630257764 3 0.8943880148 24.3375359028 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.846497658721631 @@ 6 2 -198.448045382917940 @@ 6 3 -198.390183198683360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4425 % Double Excitation Contribution : 13.5575 % ||T1||/||T2|| : 2.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.914951 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079013 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.302203 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185949 Printed all double excitations greater than 0.073641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2625 % Double Excitation Contribution : 5.7375 % ||T1||/||T2|| : 4.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.961249 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113721 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052692 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048910 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061056 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055594 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2182 % Double Excitation Contribution : 90.7818 % ||T1||/||T2|| : 0.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.112292 | | 5 2 | 1 1 | 15 | | 0.268273 | | 5 2 | 2 1 | 16 | | -0.061866 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.060723 Printed all double excitations greater than 0.190559 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438435 11.930416 2 0.836401 22.759617 3 0.898112 24.438875 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438426 11.930175 2 0.836408 22.759818 3 0.898011 24.436113 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438426 11.930182 2 0.836408 22.759812 3 0.898013 24.436188 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.386557783432920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6039 % Double Excitation Contribution : 13.3961 % ||T1||/||T2|| : 2.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.915836 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078700 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.299865 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073295 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186122 Printed all double excitations greater than 0.073201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.961546 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113001 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052370 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048775 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060717 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055230 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2363 % Double Excitation Contribution : 90.7637 % ||T1||/||T2|| : 0.3190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.115381 | | 5 2 | 1 1 | 15 | | 0.267066 | | 5 2 | 2 1 | 16 | | -0.062765 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.060783 Printed all double excitations greater than 0.190540 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= 0.836408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438587 11.934555 2 0.836353 22.758311 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.448218642066394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6763 % Double Excitation Contribution : 13.3237 % ||T1||/||T2|| : 2.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.916234 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078576 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.298810 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073258 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186200 Printed all double excitations greater than 0.073003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3425 % Double Excitation Contribution : 5.6575 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.961668 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.112708 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052229 | | 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048721 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060578 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055081 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439559 11.961004 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439557 11.960948 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.845014432975063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0878 % Double Excitation Contribution : 12.9122 % ||T1||/||T2|| : 2.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.918488 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.077760 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.292769 | | 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073023 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.186642 Printed all double excitations greater than 0.071867 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.971539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072668562 11.0822948988 2 0.8124086185 22.1067630541 3 0.8242767828 22.4297122322 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.877304357304496 @@ 6 2 -198.472162594935270 @@ 6 3 -198.460294430655040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4481 % Double Excitation Contribution (+/-): 0.1973 % / 2.3546 % ||T1||/||T2|| : 6.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.968734 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037209 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.118587 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1736 % Double Excitation Contribution (+/-): 0.7084 % / 10.1179 % ||T1||/||T2|| : 2.8700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.917525 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.289506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188864 Printed all double excitations greater than 0.065807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4001 % Double Excitation Contribution (+/-): 1.7125 % / 44.8873 % ||T1||/||T2|| : 1.0705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.661130 | | 5 2 | 1 1 | 15 | | 0.249965 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.627807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.146151 Printed all double excitations greater than 0.136528 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407531 11.089472 2 0.813164 22.127311 3 0.827719 22.523389 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407530 11.089458 2 0.813160 22.127203 3 0.827641 22.521268 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.456929800764016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4830 % Double Excitation Contribution (+/-): 0.1968 % / 2.3202 % ||T1||/||T2|| : 6.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.968950 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037031 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117364 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3278 % Double Excitation Contribution (+/-): 0.6084 % / 6.0638 % ||T1||/||T2|| : 3.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.944314 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052039 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.214599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193213 Printed all double excitations greater than 0.051661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9832 % Double Excitation Contribution (+/-): 2.0428 % / 57.9740 % ||T1||/||T2|| : 0.8162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.527855 | | 1 6 | 2 1 | 40 | | 0.130129 | | 5 2 | 1 1 | 15 | | 0.285706 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.126465 Printed all double excitations greater than 0.154941 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= 0.813160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407535 11.089596 2 0.813201 22.128320 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.471370404348477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution (+/-): 0.1969 % / 2.3177 % ||T1||/||T2|| : 6.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.968963 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037026 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117255 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5964 % Double Excitation Contribution (+/-): 0.6021 % / 5.8015 % ||T1||/||T2|| : 3.8231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.946033 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052179 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.208811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050611 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408222 11.108289 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408222 11.108298 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 -198.876348777418826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.1958 % / 2.2366 % ||T1||/||T2|| : 6.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.969470 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.036590 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.114344 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031192 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.027525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4380735547 11.9205878101 2 0.8365258305 22.7630257764 3 0.8943880148 24.3375359028 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.846497658721631 @@ 7 2 -198.448045382917911 @@ 7 3 -198.390183198683360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4425 % Double Excitation Contribution : 13.5575 % ||T1||/||T2|| : 2.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.914951 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079013 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.302203 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.185949 Printed all double excitations greater than 0.073641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2625 % Double Excitation Contribution : 5.7375 % ||T1||/||T2|| : 4.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.961249 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113721 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052692 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048910 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061056 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055594 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2182 % Double Excitation Contribution : 90.7818 % ||T1||/||T2|| : 0.3187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.112292 | | 5 3 | 1 1 | 18 | | 0.268273 | | 5 3 | 2 1 | 19 | | -0.061866 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.060723 Printed all double excitations greater than 0.190559 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438435 11.930416 2 0.836401 22.759617 3 0.898112 24.438875 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438426 11.930175 2 0.836408 22.759818 3 0.898011 24.436113 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.898011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438426 11.930182 2 0.836408 22.759812 3 0.898013 24.436188 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.386557783432920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6039 % Double Excitation Contribution : 13.3961 % ||T1||/||T2|| : 2.5426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.915836 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078700 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073295 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.299865 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186122 Printed all double excitations greater than 0.073201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3195 % Double Excitation Contribution : 5.6805 % ||T1||/||T2|| : 4.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.961546 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113001 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052370 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048775 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060717 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055230 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194236 Printed all double excitations greater than 0.047668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2363 % Double Excitation Contribution : 90.7637 % ||T1||/||T2|| : 0.3190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.115381 | | 5 3 | 1 1 | 18 | | 0.267066 | | 5 3 | 2 1 | 19 | | -0.062765 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.060783 Printed all double excitations greater than 0.190540 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= 0.836408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438587 11.934555 2 0.836353 22.758311 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.448218642066394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6763 % Double Excitation Contribution : 13.3237 % ||T1||/||T2|| : 2.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.916234 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078576 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073258 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.298810 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186200 Printed all double excitations greater than 0.073003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3425 % Double Excitation Contribution : 5.6575 % ||T1||/||T2|| : 4.0836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.961668 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.112708 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052229 | | 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048721 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060578 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055081 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194260 Printed all double excitations greater than 0.047571 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439559 11.961004 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439557 11.960948 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.845014432975091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0878 % Double Excitation Contribution : 12.9122 % ||T1||/||T2|| : 2.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.918488 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.077760 | | 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073023 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.292769 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.186642 Printed all double excitations greater than 0.071867 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.971539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4072668562 11.0822948988 2 0.8124086185 22.1067630541 3 0.8242767828 22.4297122322 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.877304357304524 @@ 7 2 -198.472162594935270 @@ 7 3 -198.460294430655040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4481 % Double Excitation Contribution (+/-): 0.1973 % / 2.3546 % ||T1||/||T2|| : 6.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.968734 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037209 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.118587 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1736 % Double Excitation Contribution (+/-): 0.7084 % / 10.1179 % ||T1||/||T2|| : 2.8700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.917525 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.289506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188864 Printed all double excitations greater than 0.065807 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4001 % Double Excitation Contribution (+/-): 1.7125 % / 44.8873 % ||T1||/||T2|| : 1.0705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.661130 | | 5 3 | 1 1 | 18 | | 0.249965 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.627807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.146151 Printed all double excitations greater than 0.136528 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407531 11.089472 2 0.813164 22.127311 3 0.827719 22.523389 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407530 11.089458 2 0.813160 22.127203 3 0.827641 22.521268 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.456929800763987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4830 % Double Excitation Contribution (+/-): 0.1968 % / 2.3202 % ||T1||/||T2|| : 6.2233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.968950 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037031 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117364 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3278 % Double Excitation Contribution (+/-): 0.6084 % / 6.0638 % ||T1||/||T2|| : 3.7400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.944314 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052039 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.214599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193213 Printed all double excitations greater than 0.051661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9832 % Double Excitation Contribution (+/-): 2.0428 % / 57.9740 % ||T1||/||T2|| : 0.8162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.527855 | | 1 7 | 2 1 | 43 | | 0.130129 | | 5 3 | 1 1 | 18 | | 0.285706 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.126465 Printed all double excitations greater than 0.154941 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= 0.813160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407535 11.089596 2 0.813201 22.128320 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.471370404348477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4854 % Double Excitation Contribution (+/-): 0.1969 % / 2.3177 % ||T1||/||T2|| : 6.2263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.968963 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037026 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117255 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5964 % Double Excitation Contribution (+/-): 0.6021 % / 5.8015 % ||T1||/||T2|| : 3.8231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.946033 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052179 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.208811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193490 Printed all double excitations greater than 0.050611 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408222 11.108289 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408222 11.108298 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 -198.876348777418826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.1958 % / 2.2366 % ||T1||/||T2|| : 6.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.969470 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.036590 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.114344 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031192 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.965471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6408675781 17.4388938948 2 0.9533517111 25.9420196975 3 0.9649545298 26.2577484554 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.643703635377420 @@ 8 2 -198.331219502372903 @@ 8 3 -198.319616683663781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2157 % Double Excitation Contribution : 99.7843 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.029407 | | 3 6 | 1 1 | 24 | | 0.029407 | | 6 3 | 1 1 | 14 | | 0.012352 | | 7 2 | 1 1 | 7 | | -0.012352 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009288 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9256 % Double Excitation Contribution : 45.0744 % ||T1||/||T2|| : 1.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.519190 | | 3 6 | 1 1 | 24 | | 0.519190 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.148224 Printed all double excitations greater than 0.134275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0979 % Double Excitation Contribution : 4.9021 % ||T1||/||T2|| : 4.4045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.684415 | | 3 6 | 1 1 | 24 | | -0.684415 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044281 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.964955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640880 17.439228 2 0.953365 25.942368 3 0.964954 26.257727 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.319617484039526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2157 % Double Excitation Contribution : 99.7843 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.029409 | | 3 6 | 1 1 | 24 | | 0.029409 | | 6 3 | 1 1 | 14 | | 0.012352 | | 7 2 | 1 1 | 7 | | -0.012352 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009289 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9256 % Double Excitation Contribution : 45.0744 % ||T1||/||T2|| : 1.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.519190 | | 3 6 | 1 1 | 24 | | 0.519190 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.148224 Printed all double excitations greater than 0.134275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0979 % Double Excitation Contribution : 4.9021 % ||T1||/||T2|| : 4.4045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.684415 | | 3 6 | 1 1 | 24 | | -0.684415 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044281 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= 0.953365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641155 17.446709 2 0.953682 25.951002 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= 0.953682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641147 17.446505 2 0.953674 25.950798 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.330896915007884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2160 % Double Excitation Contribution : 99.7840 % ||T1||/||T2|| : 0.0465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.029427 | | 3 6 | 1 1 | 24 | | 0.029427 | | 6 3 | 1 1 | 14 | | 0.012361 | | 7 2 | 1 1 | 7 | | -0.012361 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688268 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009294 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.2946 % Double Excitation Contribution : 43.7054 % ||T1||/||T2|| : 1.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.525672 | | 3 6 | 1 1 | 24 | | 0.525672 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.433592 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.433592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.150059 Printed all double excitations greater than 0.132220 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648133 17.636600 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647985 17.632577 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647988 17.632662 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.636582793792030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2286 % Double Excitation Contribution : 99.7714 % ||T1||/||T2|| : 0.0479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.030408 | | 3 6 | 1 1 | 24 | | 0.030408 | | 6 3 | 1 1 | 14 | | 0.012526 | | 7 2 | 1 1 | 7 | | -0.012526 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688144 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.009562 Printed all double excitations greater than 0.199771 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.963447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6450483531 17.5526585713 2 0.8754919845 23.8233487642 3 0.9406170096 25.5954908415 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.639522860318209 @@ 8 2 -198.409079228912532 @@ 8 3 -198.343954203900211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9323 % Double Excitation Contribution (+/-): 0.1344 % / 98.9333 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.061998 | | 3 6 | 1 1 | 24 | | -0.061998 | | 6 3 | 1 1 | 14 | | 0.023666 | | 7 2 | 1 1 | 7 | | 0.023666 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685356 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.019311 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6911 % Double Excitation Contribution (+/-): 0.1975 % / 91.1114 % ||T1||/||T2|| : 0.3085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.200044 | | 3 6 | 1 1 | 24 | | -0.200044 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.653871 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.058961 Printed all double excitations greater than 0.191111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4058 % Double Excitation Contribution (+/-): 0.4382 % / 1.1560 % ||T1||/||T2|| : 7.8568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.691871 | | 3 6 | 1 1 | 24 | | 0.691871 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040045 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040045 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032313 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025252 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.940617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645584 17.567222 2 0.876932 23.862525 3 0.940604 25.595131 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.343967435065878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9365 % Double Excitation Contribution (+/-): 0.1344 % / 98.9292 % ||T1||/||T2|| : 0.0972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.062160 | | 3 6 | 1 1 | 24 | | -0.062160 | | 6 3 | 1 1 | 14 | | 0.023679 | | 7 2 | 1 1 | 7 | | 0.023679 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685338 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.019354 Printed all double excitations greater than 0.199061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9959 % Double Excitation Contribution (+/-): 0.1984 % / 90.8056 % ||T1||/||T2|| : 0.3144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.203675 | | 3 6 | 1 1 | 24 | | -0.203675 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.652667 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.652667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.059986 Printed all double excitations greater than 0.190792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4375 % / 1.1548 % ||T1||/||T2|| : 7.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.691883 | | 3 6 | 1 1 | 24 | | 0.691883 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040018 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040018 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032285 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025238 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= 0.876932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647053 17.607218 2 0.880837 23.968787 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= 0.880837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646965 17.604826 2 0.880603 23.962423 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= 0.880603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646971 17.604969 2 0.880616 23.962769 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.403955613583804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9480 % Double Excitation Contribution (+/-): 0.1342 % / 98.9178 % ||T1||/||T2|| : 0.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.062587 | | 3 6 | 1 1 | 24 | | -0.062587 | | 6 3 | 1 1 | 14 | | 0.023764 | | 7 2 | 1 1 | 7 | | 0.023764 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685277 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.019473 Printed all double excitations greater than 0.199050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8452 % Double Excitation Contribution (+/-): 0.2016 % / 89.9532 % ||T1||/||T2|| : 0.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.213481 | | 3 6 | 1 1 | 24 | | -0.213481 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649315 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.062754 Printed all double excitations greater than 0.189900 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652082 17.744042 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.652082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651976 17.741161 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651978 17.741221 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.632593312188106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9895 % Double Excitation Contribution (+/-): 0.1339 % / 98.8766 % ||T1||/||T2|| : 0.1000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.064147 | | 3 6 | 1 1 | 24 | | -0.064147 | | 6 3 | 1 1 | 14 | | 0.023954 | | 7 2 | 1 1 | 7 | | 0.023954 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685079 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.019895 Printed all double excitations greater than 0.199008 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7550796251 Total MP2 energy: -199.2646181838 Total CC2 energy: -199.2699516628 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0564587 | 28.74770 | 231865.881 | 94.08 | | ^1Ag | 2 | 1.1028860 | 30.01105 | 242055.490 | 96.89 | | ^1Ag | 3 | 1.1226654 | 30.54928 | 246396.573 | 96.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9662254 | 26.29233 | 212061.962 | 98.95 | | ^3Ag | 2 | 1.0187818 | 27.72246 | 223596.764 | 99.21 | | ^3Ag | 3 | 1.0671507 | 29.03865 | 234212.502 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 | | ^1B3u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 | | ^1B3u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 | | ^3B3u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 | | ^3B3u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 | | ^1B2u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 | | ^1B2u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 | | ^3B2u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 | | ^3B2u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0988181 | 29.90036 | 241162.703 | 96.99 | | ^1B1g | 2 | 1.1028861 | 30.01106 | 242055.524 | 96.57 | | ^1B1g | 3 | 1.1543625 | 31.41180 | 253353.293 | 93.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0671501 | 29.03863 | 234212.375 | 99.15 | | ^3B1g | 2 | 1.0997444 | 29.92557 | 241365.986 | 98.85 | | ^3B1g | 3 | 1.1479842 | 31.23824 | 251953.415 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6673176 | 18.15864 | 146459.287 | 96.97 | | ^1B1u | 2 | 0.9590220 | 26.09631 | 210480.989 | 96.04 | | ^1B1u | 3 | 1.0353542 | 28.17342 | 227233.973 | 94.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4239827 | 11.53716 | 93053.440 | 99.49 | | ^3B1u | 2 | 0.8985989 | 24.45212 | 197219.651 | 98.89 | | ^3B1u | 3 | 0.9350784 | 25.44478 | 205225.989 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 | | ^1B2g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 | | ^1B2g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 | | ^3B2g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 | | ^3B2g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 | | ^1B3g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 | | ^1B3g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 | | ^3B3g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 | | ^3B3g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9583279 | 26.07743 | 210328.666 | 96.21 | | ^1Au | 2 | 0.9590214 | 26.09630 | 210480.870 | 96.04 | | ^1Au | 3 | 1.2965151 | 35.27997 | 284552.162 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9350791 | 25.44480 | 205226.142 | 98.64 | | ^3Au | 2 | 0.9589700 | 26.09490 | 210469.578 | 98.48 | | ^3Au | 3 | 1.2828295 | 34.90757 | 281548.539 | 97.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2134929661 2 ^1Ag -198.1670656905 3 ^1Ag -198.1472862605 1 ^3Ag -198.3037262613 2 ^3Ag -198.2511698364 3 ^3Ag -198.2028009717 1 ^1B3u -199.0018581830 2 ^1B3u -198.3528063330 3 ^1B3u -198.2401336170 1 ^3B3u -199.0556862135 2 ^3B3u -198.3753079490 3 ^3B3u -198.2663777073 1 ^1B2u -199.0018581830 2 ^1B2u -198.3528063330 3 ^1B2u -198.2401336170 1 ^3B2u -199.0556862135 2 ^3B2u -198.3753079490 3 ^3B2u -198.2663777073 1 ^1B1g -198.1711335258 2 ^1B1g -198.1670655368 3 ^1B1g -198.1155891134 1 ^3B1g -198.2028015540 2 ^3B1g -198.1702073031 3 ^3B1g -198.1219674237 1 ^1B1u -198.6026340430 2 ^1B1u -198.3109297040 3 ^1B1u -198.2345974928 1 ^3B1u -198.8459689916 2 ^3B1u -198.3713528075 3 ^3B1u -198.3348732439 1 ^1B2g -198.8085682612 2 ^1B2g -198.4411281115 3 ^1B2g -198.2277275542 1 ^3B2g -198.8516045845 2 ^3B2g -198.4611675567 3 ^3B2g -198.2380485759 1 ^1B3g -198.8085682612 2 ^1B3g -198.4411281115 3 ^1B3g -198.2277275542 1 ^3B3g -198.8516045845 2 ^3B3g -198.4611675567 3 ^3B3g -198.2380485759 1 ^1Au -198.3116237362 2 ^1Au -198.3109302445 3 ^1Au -197.9734366047 1 ^3Au -198.3348725476 2 ^3Au -198.3109816954 3 ^3Au -197.9871221189 Total SCF energy: -198.7550796251 Total RSTAR energy: -199.2699516628 Total CCSD energy: -199.2691776586 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7088321 | 19.28830 | 155570.663 | 0.45 | | ^1Ag | 2 | 0.7182148 | 19.54362 | 157629.921 | 1.87 | | ^1Ag | 3 | 1.0190459 | 27.72965 | 223654.713 | 84.98 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9557164 | 26.00637 | 209755.503 | 98.50 | | ^3Ag | 2 | 1.0131753 | 27.56990 | 222366.263 | 99.09 | | ^3Ag | 3 | 1.0646970 | 28.97188 | 233673.982 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 | | ^1B3u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 | | ^1B3u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 | | ^3B3u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 | | ^3B3u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 | | ^1B2u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 | | ^1B2u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 | | ^3B2u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 | | ^3B2u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7088324 | 19.28831 | 155570.728 | 0.24 | | ^1B1g | 2 | 1.0989579 | 29.90417 | 241193.373 | 96.98 | | ^1B1g | 3 | 1.1030719 | 30.01611 | 242096.302 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6894439 | 18.76072 | 151315.440 | 0.90 | | ^3B1g | 2 | 1.0646943 | 28.97180 | 233673.381 | 99.13 | | ^3B1g | 3 | 1.0979208 | 29.87594 | 240965.760 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6642209 | 18.07437 | 145779.634 | 95.84 | | ^1B1u | 2 | 0.9645755 | 26.24743 | 211699.847 | 95.83 | | ^1B1u | 3 | 1.0485757 | 28.53320 | 230135.759 | 93.42 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4126902 | 11.22987 | 90575.031 | 99.40 | | ^3B1u | 2 | 0.7884783 | 21.45559 | 173050.981 | 3.34 | | ^3B1u | 3 | 0.7911059 | 21.52709 | 173627.671 | 5.59 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 | | ^1B2g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 | | ^1B2g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 | | ^3B2g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 | | ^3B2g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 | | ^1B3g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 | | ^1B3g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 | | ^3B3g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 | | ^3B3g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7849243 | 21.35888 | 172270.978 | 0.69 | | ^1Au | 2 | 0.9645749 | 26.24742 | 211699.718 | 95.83 | | ^1Au | 3 | 0.9654713 | 26.27181 | 211896.463 | 95.84 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7884788 | 21.45560 | 173051.092 | 3.34 | | ^3Au | 2 | 0.9408422 | 25.60162 | 206491.003 | 98.65 | | ^3Au | 3 | 0.9634472 | 26.21673 | 211452.210 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5603455572 2 ^1Ag -198.5509628879 3 ^1Ag -198.2501317948 1 ^3Ag -198.3134612573 2 ^3Ag -198.2560024049 3 ^3Ag -198.2044806486 1 ^1B3u -199.0035222322 2 ^1B3u -198.3453882173 3 ^1B3u -198.2284123228 1 ^3B3u -199.0580511370 2 ^3B3u -198.3714154790 3 ^3B3u -198.2544593057 1 ^1B2u -199.0035222322 2 ^1B2u -198.3453882173 3 ^1B2u -198.2284123228 1 ^3B2u -199.0580511370 2 ^3B2u -198.3714154790 3 ^3B2u -198.2544593057 1 ^1B1g -198.5603452590 2 ^1B1g -198.1702197803 3 ^1B1g -198.1661057330 1 ^3B1g -198.5797337786 2 ^3B1g -198.2044833870 3 ^3B1g -198.1712568610 1 ^1B1u -198.6049567679 2 ^1B1u -198.3046021725 3 ^1B1u -198.2206019759 1 ^3B1u -198.8564874489 2 ^3B1u -198.4806993644 3 ^3B1u -198.4780717739 1 ^1B2g -198.8214091062 2 ^1B2g -198.4325602381 3 ^1B2g -198.2416529937 1 ^3B2g -198.8570337509 2 ^3B2g -198.4543998789 3 ^3B2g -198.2976384171 1 ^1B3g -198.8214091062 2 ^1B3g -198.4325602381 3 ^1B3g -198.2416529937 1 ^3B3g -198.8570337509 2 ^3B3g -198.4543998789 3 ^3B3g -198.2976384171 1 ^1Au -198.4842533210 2 ^1Au -198.3046027629 3 ^1Au -198.3037063248 1 ^3Au -198.4806988616 2 ^3Au -198.3283354145 3 ^3Au -198.3057304929 Total SCF energy: -198.7550796251 Total RSTAR energy: -199.2691776586 Total CC3 energy: -199.2845712135 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5560945 | 15.13210 | 122048.628 | 0.23 | | ^1Ag | 2 | 0.5727944 | 15.58653 | 125713.841 | 0.96 | | ^1Ag | 3 | 0.9715871 | 26.43823 | 213238.721 | 67.02 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9529889 | 25.93215 | 209156.889 | 98.06 | | ^3Ag | 2 | 1.0129017 | 27.56246 | 222306.236 | 98.89 | | ^3Ag | 3 | 1.0648907 | 28.97715 | 233716.485 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 | | ^1B3u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 | | ^1B3u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 | | ^3B3u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 | | ^3B3u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 | | ^1B2u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 | | ^1B2u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 | | ^3B2u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 | | ^3B2u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5560943 | 15.13210 | 122048.588 | 0.12 | | ^1B1g | 2 | 1.0650922 | 28.98263 | 233760.717 | 9.83 | | ^1B1g | 3 | 1.0993021 | 29.91353 | 241268.919 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5304738 | 14.43493 | 116425.536 | 0.44 | | ^3B1g | 2 | 1.0022347 | 27.27219 | 219965.086 | 7.60 | | ^3B1g | 3 | 1.0648919 | 28.97718 | 233716.748 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6570917 | 17.88037 | 144214.950 | 95.10 | | ^1B1u | 2 | 0.9536748 | 25.95081 | 209307.431 | 56.34 | | ^1B1u | 3 | 0.9789078 | 26.63744 | 214845.427 | 48.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4144040 | 11.27651 | 90951.162 | 99.33 | | ^3B1u | 2 | 0.6519778 | 17.74122 | 143092.583 | 0.99 | | ^3B1u | 3 | 0.6553430 | 17.83279 | 143831.157 | 1.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 | | ^1B2g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 | | ^1B2g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 | | ^3B2g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 | | ^3B2g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 | | ^1B3g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 | | ^1B3g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 | | ^3B3g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 | | ^3B3g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6479884 | 17.63266 | 142217.018 | 0.23 | | ^1Au | 2 | 0.9536743 | 25.95080 | 209307.313 | 56.29 | | ^1Au | 3 | 0.9649537 | 26.25773 | 211782.862 | 95.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6519779 | 17.74122 | 143092.608 | 0.99 | | ^3Au | 2 | 0.8806156 | 23.96277 | 193272.782 | 9.85 | | ^3Au | 3 | 0.9406038 | 25.59513 | 206438.666 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7284767427 2 ^1Ag -198.7117768041 3 ^1Ag -198.3129841009 1 ^3Ag -198.3315822984 2 ^3Ag -198.2716694656 3 ^3Ag -198.2196805447 1 ^1B3u -199.0203753980 2 ^1B3u -198.3634559458 3 ^1B3u -198.2489931006 1 ^3B3u -199.0736816842 2 ^3B3u -198.3889535422 3 ^3B3u -198.2776456680 1 ^1B2u -199.0203753980 2 ^1B2u -198.3634559458 3 ^1B2u -198.2489931006 1 ^3B2u -199.0736816842 2 ^3B2u -198.3889535422 3 ^3B2u -198.2776456680 1 ^1B1g -198.7284769247 2 ^1B1g -198.2194790067 3 ^1B1g -198.1852691234 1 ^3B1g -198.7540974358 2 ^3B1g -198.2823365277 3 ^3B1g -198.2196793444 1 ^1B1u -198.6274795467 2 ^1B1u -198.3308963794 3 ^1B1u -198.3056634101 1 ^3B1u -198.8701672248 2 ^3B1u -198.6325934249 3 ^3B1u -198.6292282384 1 ^1B2g -198.8450144330 2 ^1B2g -198.4482186421 3 ^1B2g -198.3865577834 1 ^3B2g -198.8763487774 2 ^3B2g -198.4713704043 3 ^3B2g -198.4569298008 1 ^1B3g -198.8450144330 2 ^1B3g -198.4482186421 3 ^1B3g -198.3865577834 1 ^3B3g -198.8763487774 2 ^3B3g -198.4713704043 3 ^3B3g -198.4569298008 1 ^1Au -198.6365827938 2 ^1Au -198.3308969150 3 ^1Au -198.3196174840 1 ^3Au -198.6325933122 2 ^3Au -198.4039556136 3 ^3Au -198.3439674351 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10454.272 2987.268 Date and time (Linux) : Wed Oct 9 12:40:13 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 54 minutes 15 seconds Total wall time used in DALTON: 49 minutes 47 seconds Date and time (Linux) : Wed Oct 9 12:40:13 2019 Host name : nazare087.cluster