************************************************************************ *************** 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 11:59:56 2019 Host name : nazare070.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 2.800 ******************************************************************* *********** 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 1.40000000 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 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:59:56 2019 Host name : nazare070.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 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000994 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002268 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001659 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001861 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001812 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001815 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.740925757610 4.89D-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 -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026 2.11328085 2.23599936 3.20766408 3.83022187 6.96693211 7.20305187 8.70996402 8.89432590 9.40455018 13.30384374 22.02091935 2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408 7.32409371 8.65293717 8.85945058 3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408 7.32409371 8.65293717 8.85945058 4 B1g 2.11328085 7.20305187 8.70996402 5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238 2.30017433 3.19418585 3.42082343 5.00682033 7.37936910 7.97454668 8.83512318 9.09791366 10.97578065 14.41935171 22.26424630 6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953 7.60488379 8.99993154 9.29706239 7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953 7.60488379 8.99993154 9.29706239 8 Au 2.30017433 7.37936910 8.83512318 E(LUMO) : 0.04361717 au (symmetry 5) - E(HOMO) : -0.67746039 au (symmetry 7) ------------------------------------------ gap : 0.72107755 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.136 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.740925757610 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.669497186181 @ Final gradient norm: 0.000000488774 Date and time (Linux) : Wed Oct 9 11:59:57 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729 2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775 3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262 4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771 5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944 6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285 7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443 8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025 9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025 10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179 11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335 12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335 13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814 14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057 15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057 16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028 Orbital 8 9 10 11 12 13 1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547 2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108 3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991 4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302 5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451 6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423 7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644 8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704 9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704 10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965 11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731 12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731 13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621 14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690 15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690 16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555 2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104 3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546 4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042 5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583 6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134 7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134 8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820 Orbital 8 1 F :px 0.0507 2 F :px 3.2121 3 F :px -0.4211 4 F :dxz -0.0641 5 F :dxz 0.0462 6 F :fxxx -0.5299 7 F :fxyy -0.5299 8 F :fxzz -0.5810 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555 2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104 3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546 4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042 5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583 6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134 7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134 8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820 Orbital 8 1 F :py 0.0507 2 F :py 3.2121 3 F :py -0.4211 4 F :dyz -0.0641 5 F :dyz 0.0462 6 F :fxxy -0.5299 7 F :fyyy -0.5299 8 F :fyzz -0.5810 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0101 0.0297 0.8155 2 F :dxy 0.6997 0.0080 -0.3924 3 F :fxyz -0.0104 0.7037 -0.0324 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386 2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954 3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466 4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236 5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511 6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927 7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057 8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090 9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090 10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013 11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731 12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731 13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220 14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117 15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117 16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997 Orbital 8 9 10 11 12 1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000 2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000 3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000 4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000 5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000 6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000 7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000 8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107 9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107 10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000 11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135 12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135 13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000 14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257 15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257 16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033 2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556 3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280 4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599 5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102 6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216 7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216 8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996 Orbital 8 1 F :px 0.1020 2 F :px -1.5479 3 F :px 0.0905 4 F :dxz -0.7356 5 F :dxz 0.5155 6 F :fxxx 0.2827 7 F :fxyy 0.2827 8 F :fxzz 0.0777 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033 2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556 3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280 4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599 5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102 6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216 7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216 8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996 Orbital 8 1 F :py 0.1020 2 F :py -1.5479 3 F :py 0.0905 4 F :dyz -0.7356 5 F :dyz 0.5155 6 F :fxxy 0.2827 7 F :fyyy 0.2827 8 F :fyzz 0.0777 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0022 -0.0511 -0.8214 2 F :dxy 0.7209 0.0087 0.4271 3 F :fxyz 0.0048 0.7081 -0.0513 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 11:59:57 2019 Host name : nazare070.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 -26.4347 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4345 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 : -199.2748070726931076 Iter. 1: Coupled cluster CC2 energy : -199.2747888836150310 Iter. 2: Coupled cluster CC2 energy : -199.2824777616957874 Iter. 3: Coupled cluster CC2 energy : -199.2840035454906626 Iter. 4: Coupled cluster CC2 energy : -199.2839489932845538 Iter. 5: Coupled cluster CC2 energy : -199.2839400242151555 Iter. 6: Coupled cluster CC2 energy : -199.2839489054773310 Iter. 7: Coupled cluster CC2 energy : -199.2839488618402584 Iter. 8: Coupled cluster CC2 energy : -199.2839487407379409 Iter. 9: Coupled cluster CC2 energy : -199.2839487417138855 CC2 energy converged to within 0.10D-07 is -199.283948741714 Final 2-norm of the CC vector function: 9.51505251D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total MP2 energy: -199.2748070727 Total CC2 energy: -199.2839487417 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9584780056 26.0815132681 2 1.0734357247 29.2096719305 3 1.0968055387 29.8455969176 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.325470736081371 @@ 1 2 -198.210513016977302 @@ 1 3 -198.187143202999721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7820 % Double Excitation Contribution : 10.2180 % ||T1||/||T2|| : 2.9642 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 | | 0.918756 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.167177 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.181844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.189507 Printed all double excitations greater than 0.063931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6029 % Double Excitation Contribution : 4.3971 % ||T1||/||T2|| : 4.6629 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 | | 0.910059 | | 2 2 | 1 1 | 27 | | -0.205826 | | 3 3 | 1 1 | 34 | | -0.205826 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.071920 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.074013 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.053968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195554 Printed all double excitations greater than 0.041938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9031 % Double Excitation Contribution : 9.0969 % ||T1||/||T2|| : 3.1611 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 | | 0.339000 | | 2 2 | 1 1 | 27 | | 0.485300 | | 3 3 | 1 1 | 34 | | 0.485300 | | 6 6 | 1 1 | 55 | | -0.393457 | | 7 7 | 1 1 | 62 | | -0.393457 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.096537 | | 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.096537 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.138495 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.138495 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8741718495 23.7874260625 2 0.9981260172 27.1603905452 3 1.0479131303 28.5151668071 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.409776892207304 @@ 1 2 -198.285822724469341 @@ 1 3 -198.236035611420732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6248 % Double Excitation Contribution (+/-): 0.2578 % / 1.1175 % ||T1||/||T2|| : 8.4685 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 | | 0.965204 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.052816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0240 % Double Excitation Contribution (+/-): 0.4377 % / 0.5383 % ||T1||/||T2|| : 10.0726 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 | | 0.330192 | | 2 2 | 1 1 | 27 | | 0.551169 | | 3 3 | 1 1 | 34 | | 0.551163 | | 6 6 | 1 1 | 55 | | 0.345830 | | 7 7 | 1 1 | 62 | | 0.345832 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030480 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030478 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034373 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034371 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.020113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4317 % Double Excitation Contribution (+/-): 0.5735 % / 0.9949 % ||T1||/||T2|| : 7.9222 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 | | -0.651196 | | 3 3 | 1 1 | 34 | | 0.651176 | | 6 6 | 1 1 | 55 | | -0.258446 | | 7 7 | 1 1 | 62 | | 0.258450 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.044720 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.044720 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.049848 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049844 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.030363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198425 Printed all double excitations greater than 0.025047 ******************************************************************************* -------------------------- 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 0.1468923363 3.9971438002 2 0.9353694921 25.4526986279 3 0.9655780453 26.2747151752 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.137056405426733 @@ 2 2 -198.348579249611049 @@ 2 3 -198.318370696418327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0343 % Double Excitation Contribution : 4.9657 % ||T1||/||T2|| : 4.3747 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 | | 0.968196 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159669 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.045850 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.048590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7110 % Double Excitation Contribution : 7.2890 % ||T1||/||T2|| : 3.5664 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 | | 0.955319 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.055188 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.153459 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.057182 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.098311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.053996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2567 % Double Excitation Contribution : 6.7433 % ||T1||/||T2|| : 3.7188 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 | | 0.957933 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.054421 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061455 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178100 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051936 ******************************************************************************* -------------------------- 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 0.1026121891 2.7922197035 2 0.9100507864 24.7637415983 3 0.9448860441 25.7116571811 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.181336552568780 @@ 2 2 -198.373897955350714 @@ 2 3 -198.339062697596944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2965 % / 1.0396 % ||T1||/||T2|| : 8.5935 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 | | 0.984716 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.066942 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4996 % Double Excitation Contribution (+/-): 0.5102 % / 0.9902 % ||T1||/||T2|| : 8.1023 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 | | 0.494562 | | 5 6 | 2 1 | 39 | | 0.851234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.047559 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048311 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9123 % Double Excitation Contribution (+/-): 1.6511 % / 2.4367 % ||T1||/||T2|| : 4.8439 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 | | 0.850423 | | 5 6 | 2 1 | 39 | | -0.463535 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.090605 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.063309 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.066109 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.102691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040436 ******************************************************************************* -------------------------- 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 0.1468923363 3.9971438002 2 0.9353694921 25.4526986279 3 0.9655780453 26.2747151752 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.137056405426733 @@ 3 2 -198.348579249611049 @@ 3 3 -198.318370696418327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0343 % Double Excitation Contribution : 4.9657 % ||T1||/||T2|| : 4.3747 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 | | 0.968196 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.045850 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159669 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.048590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7110 % Double Excitation Contribution : 7.2890 % ||T1||/||T2|| : 3.5664 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 | | 0.955319 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.055188 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.153459 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.098311 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.057182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192573 Printed all double excitations greater than 0.053996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2567 % Double Excitation Contribution : 6.7433 % ||T1||/||T2|| : 3.7188 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 | | 0.957933 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.054421 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052185 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061455 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051936 ******************************************************************************* -------------------------- 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 0.1026121891 2.7922197035 2 0.9100507864 24.7637415983 3 0.9448860441 25.7116571811 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.181336552568752 @@ 3 2 -198.373897955350714 @@ 3 3 -198.339062697596944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6640 % Double Excitation Contribution (+/-): 0.2965 % / 1.0396 % ||T1||/||T2|| : 8.5935 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 | | 0.984716 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.066942 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4996 % Double Excitation Contribution (+/-): 0.5102 % / 0.9902 % ||T1||/||T2|| : 8.1023 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 | | 0.494562 | | 5 7 | 2 1 | 42 | | 0.851234 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.047559 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048311 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9123 % Double Excitation Contribution (+/-): 1.6511 % / 2.4367 % ||T1||/||T2|| : 4.8439 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 | | 0.850423 | | 5 7 | 2 1 | 42 | | -0.463535 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.090605 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.063309 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.066109 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.102691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040436 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 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 1.0768136268 29.3015893219 2 1.0786981033 29.3528685367 3 1.1207569449 30.4973478326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.207135114893902 @@ 4 2 -198.205250638368199 @@ 4 3 -198.163191796853027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9700 % Double Excitation Contribution : 6.0300 % ||T1||/||T2|| : 3.9476 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 | | -0.681157 | | 3 2 | 1 1 | 7 | | 0.681157 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.125255 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.125255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.193876 Printed all double excitations greater than 0.049112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0797 % Double Excitation Contribution : 6.9203 % ||T1||/||T2|| : 3.6674 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 | | 0.681721 | | 3 2 | 1 1 | 7 | | 0.681721 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.131736 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.131736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192956 Printed all double excitations greater than 0.052613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5246 % Double Excitation Contribution : 6.4754 % ||T1||/||T2|| : 3.8004 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 | | 0.682750 | | 7 6 | 1 1 | 24 | | -0.682750 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.113243 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.113243 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.070047 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.070047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193416 Printed all double excitations greater than 0.050894 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 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 1.0479130311 28.5151641071 2 1.0768132904 29.3015801668 3 1.1095168168 30.1914883882 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.236035710642085 @@ 4 2 -198.207135451340235 @@ 4 3 -198.174431924954803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.5152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4317 % Double Excitation Contribution (+/-): 0.5734 % / 0.9948 % ||T1||/||T2|| : 7.9224 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 | | 0.651181 | | 3 2 | 1 1 | 7 | | 0.651181 | | 6 7 | 1 1 | 31 | | 0.258461 | | 7 6 | 1 1 | 24 | | 0.258461 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.044718 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.044718 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049844 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4057 % Double Excitation Contribution (+/-): 0.9933 % / 1.6010 % ||T1||/||T2|| : 6.1274 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 | | 0.693978 | | 3 2 | 1 1 | 7 | | -0.693978 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.058084 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.058084 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.064027 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.064027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2930 % Double Excitation Contribution (+/-): 1.5396 % / 2.1674 % ||T1||/||T2|| : 5.0967 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 | | 0.222060 | | 3 2 | 1 1 | 7 | | 0.222060 | | 6 7 | 1 1 | 31 | | -0.656669 | | 7 6 | 1 1 | 24 | | -0.656669 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049868 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049868 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.057037 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.061461 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.057037 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.061461 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.052975 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.052975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038507 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5365175603 14.5993854679 2 0.9767911491 26.5798392519 3 1.0359443288 28.1894791498 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.747431181442010 @@ 5 2 -198.307157592581291 @@ 5 3 -198.248004412962302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8385 % Double Excitation Contribution : 3.1615 % ||T1||/||T2|| : 5.5345 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 | | 0.931916 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.083852 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.046140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3917 % Double Excitation Contribution : 5.6083 % ||T1||/||T2|| : 4.1025 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 | | -0.686061 | | 3 7 | 1 1 | 63 | | 0.686061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.109383 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.109383 | | 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.048203 | | 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.048203 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067914 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194311 Printed all double excitations greater than 0.047364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3057 % Double Excitation Contribution : 7.6943 % ||T1||/||T2|| : 3.4636 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 | | 0.565545 | | 3 7 | 1 1 | 63 | | 0.565545 | | 5 1 | 1 1 | 1 | | -0.285548 | | 5 1 | 2 2 | 16 | | -0.381531 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.117905 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.117905 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.084457 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060933 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 ******************************************************************************* -------------------------- 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. 63 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2156999865 5.8694952064 2 0.9169201223 24.9506657380 3 0.9535206305 25.9466162298 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.068248755227359 @@ 5 2 -198.367028619403868 @@ 5 3 -198.330428111170789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5313 % Double Excitation Contribution (+/-): 0.1199 % / 0.3488 % ||T1||/||T2|| : 14.5720 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 | | 0.986190 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016412 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4375 % Double Excitation Contribution (+/-): 0.6724 % / 0.8901 % ||T1||/||T2|| : 7.9374 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 | | 0.672961 | | 3 7 | 1 1 | 63 | | 0.672961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.048717 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.048717 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.042069 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.042069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.7747 % / 1.2142 % ||T1||/||T2|| : 7.0199 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 | | 0.695007 | | 3 7 | 1 1 | 63 | | -0.695007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.052388 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.052388 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.048321 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.048321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 ******************************************************************************* -------------------------- 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.848 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531681313 6.8890552904 2 0.8573502668 23.3296875126 3 1.0369091251 28.2157325946 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.030780610418390 @@ 6 2 -198.426598474906399 @@ 6 3 -198.247039616587017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5708 % Double Excitation Contribution : 6.4292 % ||T1||/||T2|| : 3.8150 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 | | 0.961184 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.192270 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.051467 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193464 Printed all double excitations greater than 0.050712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9551 % Double Excitation Contribution : 6.0449 % ||T1||/||T2|| : 3.9425 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 | | 0.964793 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154487 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066287 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4972 % Double Excitation Contribution : 7.5028 % ||T1||/||T2|| : 3.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 16 | | 0.950110 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.079950 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.057064 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.168587 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054783 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2197336819 5.9792576427 2 0.8367529465 22.7692059152 3 1.0229948319 27.8371054168 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.064215059790399 @@ 6 2 -198.447195795243090 @@ 6 3 -198.260953909769938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.2882 % / 1.2587 % ||T1||/||T2|| : 7.9778 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 | | 0.984126 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.078485 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025471 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8240 % Double Excitation Contribution (+/-): 0.8461 % / 1.3299 % ||T1||/||T2|| : 6.7049 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 | | 0.978290 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073882 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.068789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9933 % Double Excitation Contribution (+/-): 1.1248 % / 1.8819 % ||T1||/||T2|| : 5.6798 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 | | 0.225769 | | 5 2 | 2 1 | 16 | | 0.951765 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.046173 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.081039 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.082505 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034679 ******************************************************************************* -------------------------- 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.851 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2531681313 6.8890552904 2 0.8573502668 23.3296875126 3 1.0369091251 28.2157325946 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.030780610418361 @@ 7 2 -198.426598474906370 @@ 7 3 -198.247039616587017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5708 % Double Excitation Contribution : 6.4292 % ||T1||/||T2|| : 3.8150 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 | | 0.961184 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.192270 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060162 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.051467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193464 Printed all double excitations greater than 0.050712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9551 % Double Excitation Contribution : 6.0449 % ||T1||/||T2|| : 3.9425 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 | | 0.964793 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154487 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066287 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.063499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193861 Printed all double excitations greater than 0.049173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4972 % Double Excitation Contribution : 7.5028 % ||T1||/||T2|| : 3.5112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 19 | | 0.950110 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.079950 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.057064 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.168587 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.058916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054783 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2197336819 5.9792576427 2 0.8367529465 22.7692059152 3 1.0229948319 27.8371054168 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.064215059790371 @@ 7 2 -198.447195795243090 @@ 7 3 -198.260953909769938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4531 % Double Excitation Contribution (+/-): 0.2882 % / 1.2587 % ||T1||/||T2|| : 7.9778 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 | | 0.984126 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.078485 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029982 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8240 % Double Excitation Contribution (+/-): 0.8461 % / 1.3299 % ||T1||/||T2|| : 6.7049 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 | | 0.978290 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073882 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.068789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197812 Printed all double excitations greater than 0.029503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9933 % Double Excitation Contribution (+/-): 1.1248 % / 1.8819 % ||T1||/||T2|| : 5.6798 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 | | 0.225769 | | 5 3 | 2 1 | 19 | | 0.951765 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.046173 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.081039 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.082505 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.036753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196970 Printed all double excitations greater than 0.034679 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9756195664 26.5479588645 2 0.9767918975 26.5798596148 3 1.2213285634 33.2340407864 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.308329175299775 @@ 8 2 -198.307156844260192 @@ 8 3 -198.062620178273022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6047 % Double Excitation Contribution : 5.3953 % ||T1||/||T2|| : 4.1874 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 | | -0.686395 | | 3 6 | 1 1 | 24 | | 0.686582 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.108746 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.108715 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.047140 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.047125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3917 % Double Excitation Contribution : 5.6083 % ||T1||/||T2|| : 4.1025 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 | | 0.686080 | | 3 6 | 1 1 | 24 | | 0.686043 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.109378 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.109383 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.048200 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.048202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194311 Printed all double excitations greater than 0.047364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7638 % Double Excitation Contribution : 7.2362 % ||T1||/||T2|| : 3.5804 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 | | -0.679938 | | 7 2 | 1 1 | 7 | | -0.680541 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.059404 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.059352 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.130972 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.130851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192628 Printed all double excitations greater than 0.053800 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9535205012 25.9466127096 2 0.9760958093 26.5609180921 3 1.2055077236 32.8035338350 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.330428240537486 @@ 8 2 -198.307852932433292 @@ 8 3 -198.078441018110993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution (+/-): 0.7747 % / 1.2142 % ||T1||/||T2|| : 7.0199 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 | | 0.695005 | | 3 6 | 1 1 | 24 | | 0.695009 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.052386 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.052386 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.048319 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.048319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7079 % Double Excitation Contribution (+/-): 0.8901 % / 1.4020 % ||T1||/||T2|| : 6.5291 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 | | 0.697687 | | 3 6 | 1 1 | 24 | | -0.697674 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.055288 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.055290 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.051074 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.051075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7150 % Double Excitation Contribution (+/-): 1.3273 % / 1.9576 % ||T1||/||T2|| : 5.4260 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 | | -0.693974 | | 7 2 | 1 1 | 7 | | -0.693794 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.062015 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.068100 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.062037 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.068124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196688 Printed all double excitations greater than 0.036249 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 : -199.2839487417138855 Iter. 1: Coupled cluster CCSD energy : -199.2644470514601949 Iter. 2: Coupled cluster CCSD energy : -199.2739851960939177 Iter. 3: Coupled cluster CCSD energy : -199.2778383545346799 Iter. 4: Coupled cluster CCSD energy : -199.2781977244235065 Iter. 5: Coupled cluster CCSD energy : -199.2782759698300765 Iter. 6: Coupled cluster CCSD energy : -199.2782587247111223 Iter. 7: Coupled cluster CCSD energy : -199.2782526830285406 Iter. 8: Coupled cluster CCSD energy : -199.2782476147849025 Iter. 9: Coupled cluster CCSD energy : -199.2782467600124789 Iter. 10: Coupled cluster CCSD energy : -199.2782464220898646 Iter. 11: Coupled cluster CCSD energy : -199.2782463046002874 Iter. 12: Coupled cluster CCSD energy : -199.2782463029564042 CCSD energy converged to within 0.10D-07 is -199.278246302956 Final 2-norm of the CC vector function: 7.33610121D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total RSTAR energy: -199.2839487417 Total CCSD energy: -199.2782463030 +--------------------------------------------+ ! 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 0.4403190440 11.9816906806 2 0.8248434236 22.4451313121 3 0.9909962050 26.9663784847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.837927258978624 @@ 1 2 -198.453402879376938 @@ 1 3 -198.287250097961930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3163 % Double Excitation Contribution : 99.6837 % ||T1||/||T2|| : 0.0563 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 | | -0.014642 | | 3 3 | 1 1 | 34 | | -0.014642 | | 5 5 | 1 1 | 41 | | -0.040539 | | 6 6 | 1 1 | 55 | | 0.021272 | | 7 7 | 1 1 | 62 | | 0.021272 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.582554 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.582554 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.367472 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.367472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.011248 Printed all double excitations greater than 0.199683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7145 % Double Excitation Contribution : 55.2855 % ||T1||/||T2|| : 0.8993 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 | | 0.649102 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.646126 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.162949 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.162949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.133738 Printed all double excitations greater than 0.148708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0093 % Double Excitation Contribution : 72.9907 % ||T1||/||T2|| : 0.6083 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 | | -0.285717 | | 1 1 | 2 2 | 15 | | 0.131715 | | 2 2 | 1 1 | 27 | | 0.124443 | | 3 3 | 1 1 | 34 | | 0.124443 | | 5 5 | 1 1 | 41 | | -0.367553 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238803 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238803 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.446252 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.376255 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.376255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.103941 Printed all double excitations greater than 0.170869 -------------------------- 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 0.8620956965 23.4588172222 2 0.9921739770 26.9984272916 3 1.0472586953 28.4973587243 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.416150606494597 @@ 1 2 -198.286072325945270 @@ 1 3 -198.230987607683858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9738 % Double Excitation Contribution (+/-): 0.2004 % / 1.8258 % ||T1||/||T2|| : 6.9537 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 | | 0.962758 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.075975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8526 % Double Excitation Contribution (+/-): 0.3305 % / 0.8169 % ||T1||/||T2|| : 9.2819 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 | | 0.363935 | | 2 2 | 1 1 | 27 | | 0.521279 | | 3 3 | 1 1 | 34 | | 0.521279 | | 6 6 | 1 1 | 55 | | 0.374416 | | 7 7 | 1 1 | 62 | | 0.374416 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.021838 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.024364 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021838 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.024364 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034346 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6627 % Double Excitation Contribution (+/-): 0.2483 % / 1.0890 % ||T1||/||T2|| : 8.5893 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 | | -0.598578 | | 3 3 | 1 1 | 34 | | 0.598567 | | 6 6 | 1 1 | 55 | | -0.365450 | | 7 7 | 1 1 | 62 | | 0.365447 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.024847 | | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.026499 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.024846 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026499 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.044120 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.044119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023129 ******************************************************************************* -------------------------- 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 0.1411804636 3.8417158390 2 0.8482344964 23.0816347821 3 0.9499956573 25.8506968281 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.137065839319547 @@ 2 2 -198.430011806540364 @@ 2 3 -198.328250645675297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1645 % Double Excitation Contribution : 7.8355 % ||T1||/||T2|| : 3.4296 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 | | 0.953079 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.231899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2967 % Double Excitation Contribution : 92.7033 % ||T1||/||T2|| : 0.2806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.104122 | | 1 2 | 4 1 | 18 | | -0.055063 | | 5 6 | 1 1 | 38 | | 0.211088 | | 5 6 | 2 1 | 39 | | -0.103599 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.917908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.054025 Printed all double excitations greater than 0.192565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8370 % Double Excitation Contribution : 5.1630 % ||T1||/||T2|| : 4.2859 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 | | 0.382463 | | 5 6 | 2 1 | 39 | | 0.888189 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056532 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.094944 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.056097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045444 ******************************************************************************* -------------------------- 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 2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09912097 2 0.90814750 3 0.90814750 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00212781 3 -0.00212781 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990419234 2.6950678302 2 0.7895314701 21.4842441776 3 0.9104969337 24.7758818849 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.179204379569768 @@ 2 2 -198.488714832899575 @@ 2 3 -198.367749369256956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2969 % Double Excitation Contribution (+/-): 0.1812 % / 1.5219 % ||T1||/||T2|| : 7.5970 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 | | 0.982222 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.092367 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6290 % Double Excitation Contribution (+/-): 2.8037 % / 81.5673 % ||T1||/||T2|| : 0.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.194752 | | 1 2 | 4 1 | 18 | | -0.102328 | | 5 6 | 1 1 | 38 | | 0.284998 | | 5 6 | 2 1 | 39 | | -0.117696 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.866317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.079067 Printed all double excitations greater than 0.183707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.2832 % / 1.3233 % ||T1||/||T2|| : 7.8259 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 | | 0.592023 | | 5 6 | 2 1 | 39 | | 0.785165 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.042417 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.032542 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025659 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.032749 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.027442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 ******************************************************************************* -------------------------- 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 0.1411804636 3.8417158390 2 0.8482344964 23.0816347821 3 0.9499956573 25.8506968281 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.137065839319547 @@ 3 2 -198.430011806540364 @@ 3 3 -198.328250645675297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1645 % Double Excitation Contribution : 7.8355 % ||T1||/||T2|| : 3.4296 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 | | 0.953079 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.231899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2967 % Double Excitation Contribution : 92.7033 % ||T1||/||T2|| : 0.2806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.104122 | | 1 3 | 4 1 | 21 | | -0.055063 | | 5 7 | 1 1 | 41 | | 0.211088 | | 5 7 | 2 1 | 42 | | -0.103599 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.917908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.054025 Printed all double excitations greater than 0.192565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8370 % Double Excitation Contribution : 5.1630 % ||T1||/||T2|| : 4.2859 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 | | 0.382463 | | 5 7 | 2 1 | 42 | | 0.888189 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056532 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.094944 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.056097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194769 Printed all double excitations greater than 0.045444 ******************************************************************************* -------------------------- 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 2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09912097 2 0.90814750 3 0.90814750 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00212781 3 -0.00212781 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0990419234 2.6950678302 2 0.7895314701 21.4842441776 3 0.9104969337 24.7758818849 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.179204379569768 @@ 3 2 -198.488714832899575 @@ 3 3 -198.367749369256956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2969 % Double Excitation Contribution (+/-): 0.1812 % / 1.5219 % ||T1||/||T2|| : 7.5970 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 | | 0.982222 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.092367 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6290 % Double Excitation Contribution (+/-): 2.8037 % / 81.5673 % ||T1||/||T2|| : 0.4304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.194752 | | 1 3 | 4 1 | 21 | | -0.102328 | | 5 7 | 1 1 | 41 | | 0.284998 | | 5 7 | 2 1 | 42 | | -0.117696 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.866317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.079067 Printed all double excitations greater than 0.183707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.2832 % / 1.3233 % ||T1||/||T2|| : 7.8259 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 | | 0.592023 | | 5 7 | 2 1 | 42 | | 0.785165 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.042417 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.032542 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025659 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.032749 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.027442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 ******************************************************************************* -------------------------- 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 0.4347904234 11.8312492630 2 0.9435300668 25.6747591613 3 1.0836499497 29.4876151316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.843455879518558 @@ 4 2 -198.334716236157931 @@ 4 3 -198.194596353212773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0727 % Double Excitation Contribution : 99.9273 % ||T1||/||T2|| : 0.0270 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 | | 0.009954 | | 3 2 | 1 1 | 7 | | 0.009954 | | 6 7 | 1 1 | 31 | | -0.015037 | | 7 6 | 1 1 | 24 | | -0.015037 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.845387 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.509762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.005392 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4555 % Double Excitation Contribution : 98.5445 % ||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 3 | 1 1 | 14 | | 0.072644 | | 3 2 | 1 1 | 7 | | 0.072644 | | 6 7 | 1 1 | 31 | | 0.043604 | | 7 6 | 1 1 | 24 | | 0.043604 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.486166 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.823531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.024129 Printed all double excitations greater than 0.198539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3403 % Double Excitation Contribution : 4.6597 % ||T1||/||T2|| : 4.5234 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 | | -0.615781 | | 3 2 | 1 1 | 7 | | 0.615781 | | 6 7 | 1 1 | 31 | | -0.310732 | | 7 6 | 1 1 | 24 | | 0.310732 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.096284 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.096284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043173 ******************************************************************************* -------------------------- 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 0.4252548574 11.5717733121 2 0.8646361050 23.5279452558 3 1.0472553312 28.4972671845 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.852991445547673 @@ 4 2 -198.413610197925124 @@ 4 3 -198.230990971710071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2789 % Double Excitation Contribution (+/-): 0.0849 % / 99.6363 % ||T1||/||T2|| : 0.0529 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 | | -0.017217 | | 3 2 | 1 1 | 7 | | 0.017217 | | 6 7 | 1 1 | 31 | | 0.030656 | | 7 6 | 1 1 | 24 | | -0.030656 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.867218 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.467571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010561 Printed all double excitations greater than 0.199721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8160 % Double Excitation Contribution (+/-): 0.1003 % / 97.0837 % ||T1||/||T2|| : 0.1702 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 | | -0.101873 | | 3 2 | 1 1 | 7 | | 0.101873 | | 6 7 | 1 1 | 31 | | -0.058008 | | 7 6 | 1 1 | 24 | | 0.058008 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.441309 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.841382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.033562 Printed all double excitations greater than 0.197164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6625 % Double Excitation Contribution (+/-): 0.2487 % / 1.0888 % ||T1||/||T2|| : 8.5886 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 | | 0.598564 | | 3 2 | 1 1 | 7 | | 0.598564 | | 6 7 | 1 1 | 31 | | 0.365462 | | 7 6 | 1 1 | 24 | | 0.365462 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024888 | | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.026526 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.024888 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.026526 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.044091 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.044091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023130 ******************************************************************************* -------------------------- 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 0.5336049063 14.5201281214 2 0.9116669491 24.8077196241 3 0.9341511477 25.4195457900 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.744641396664264 @@ 5 2 -198.366579353832662 @@ 5 3 -198.344095155265705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution : 5.2958 % ||T1||/||T2|| : 4.2288 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 | | 0.918957 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049764 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.119798 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.074512 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.074512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1164 % Double Excitation Contribution : 96.8836 % ||T1||/||T2|| : 0.1794 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 | | 0.118958 | | 3 7 | 1 1 | 63 | | -0.118958 | | 6 2 | 1 1 | 29 | | 0.036401 | | 7 3 | 1 1 | 36 | | -0.036401 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.669115 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.669115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.035307 Printed all double excitations greater than 0.196859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7307 % Double Excitation Contribution : 86.2693 % ||T1||/||T2|| : 0.3989 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 | | -0.074220 | | 3 7 | 1 1 | 63 | | -0.074220 | | 5 1 | 1 1 | 1 | | 0.341721 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.615548 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.615548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.074110 Printed all double excitations greater than 0.185763 ******************************************************************************* -------------------------- 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 0.2006792010 5.4607588409 2 0.4632569829 12.6058637498 3 0.4650904238 12.6557542138 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.077567101972221 @@ 5 2 -198.814989320052206 @@ 5 3 -198.813155879178879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4763 % Double Excitation Contribution (+/-): 0.1093 % / 0.4144 % ||T1||/||T2|| : 13.7816 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 | | 0.985527 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003776 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009470 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010960 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009625 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006094 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003790 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003975 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008559 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003049 | | 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003061 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003287 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008488 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013244 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003090 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003151 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003151 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011297 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004898 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004529 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005671 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005671 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008195 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004923 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003206 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003206 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010933 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010696 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004955 | | 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003054 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008559 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006122 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004027 | | 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003247 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004314 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004798 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005950 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003037 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003540 | | 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002987 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004314 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003770 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004798 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005950 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003037 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003540 | | 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002987 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007029 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005438 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007029 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005716 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003960 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005229 | | 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003301 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002929 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003593 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005716 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003960 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005229 | | 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003301 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002929 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003593 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004245 | | 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003045 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003618 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003033 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004559 | | 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.002915 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004702 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006445 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004066 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005455 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003566 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004454 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004137 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.002982 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003123 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006334 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008513 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004702 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006445 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004066 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005455 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003566 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004454 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004137 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.002982 | | 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.002915 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003123 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006334 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008513 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003264 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003264 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007585 | | 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.002961 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003147 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003147 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004549 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004138 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008857 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003205 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004434 | | 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003145 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003627 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005362 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003117 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004390 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004755 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003713 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003264 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003264 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003147 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007585 | | 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.002961 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003147 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004549 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004138 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008857 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003205 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004434 | | 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003145 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003627 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005362 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003117 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004390 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004755 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3658 % Double Excitation Contribution (+/-): 0.0808 % / 99.5533 % ||T1||/||T2|| : 0.0606 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 | | -0.035256 | | 3 7 | 1 1 | 63 | | 0.035256 | | 6 2 | 1 1 | 29 | | 0.020566 | | 7 3 | 1 1 | 36 | | -0.020566 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697744 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.012097 Printed all double excitations greater than 0.199634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5308 % Double Excitation Contribution (+/-): 0.0791 % / 99.3901 % ||T1||/||T2|| : 0.0730 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 | | -0.036180 | | 3 7 | 1 1 | 63 | | -0.036180 | | 5 1 | 1 1 | 1 | | -0.021086 | | 5 1 | 1 2 | 15 | | -0.032822 | | 6 2 | 1 1 | 29 | | 0.020129 | | 7 3 | 1 1 | 36 | | 0.020129 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697088 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.697088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.014571 Printed all double excitations greater than 0.199469 ******************************************************************************* -------------------------- 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 0.2335966903 6.3564892887 2 0.7582067166 20.6318542765 3 0.8757756177 23.8310668152 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.044649612700283 @@ 6 2 -198.520039586338811 @@ 6 3 -198.402470685248034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4473 % Double Excitation Contribution : 13.5527 % ||T1||/||T2|| : 2.5256 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 | | 0.923403 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.327093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.185954 Printed all double excitations greater than 0.073628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7455 % Double Excitation Contribution : 87.2545 % ||T1||/||T2|| : 0.3822 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 | | -0.111984 | | 5 2 | 1 1 | 15 | | 0.325139 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.893760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.071402 Printed all double excitations greater than 0.186820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4087 % Double Excitation Contribution : 5.5913 % ||T1||/||T2|| : 4.1091 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 | | 0.959840 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.132136 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.052650 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052776 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047292 ******************************************************************************* -------------------------- 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 0.2108801710 5.7383413546 2 0.6832692190 18.5927012381 3 0.8505498988 23.1446400872 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.067366131982965 @@ 6 2 -198.594977083919616 @@ 6 3 -198.427696404112226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4114 % Double Excitation Contribution (+/-): 0.1496 % / 2.4390 % ||T1||/||T2|| : 6.1344 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 | | 0.978307 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.132467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6649 % Double Excitation Contribution (+/-): 1.9804 % / 72.3547 % ||T1||/||T2|| : 0.5876 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 | | -0.203834 | | 1 6 | 4 1 | 42 | | -0.107260 | | 5 2 | 1 1 | 15 | | 0.434910 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.815034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.101321 Printed all double excitations greater than 0.172436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2379 % Double Excitation Contribution (+/-): 0.4438 % / 1.3183 % ||T1||/||T2|| : 7.4667 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 | | 0.965580 | | 5 2 | 2 1 | 16 | | 0.198545 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.064246 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026549 ******************************************************************************* -------------------------- 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 0.2335966903 6.3564892887 2 0.7582067166 20.6318542765 3 0.8757756177 23.8310668152 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.044649612700283 @@ 7 2 -198.520039586338811 @@ 7 3 -198.402470685248034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4473 % Double Excitation Contribution : 13.5527 % ||T1||/||T2|| : 2.5256 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 | | 0.923403 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.327093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.185954 Printed all double excitations greater than 0.073628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7455 % Double Excitation Contribution : 87.2545 % ||T1||/||T2|| : 0.3822 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 | | -0.111984 | | 5 3 | 1 1 | 18 | | 0.325139 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.893760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.071402 Printed all double excitations greater than 0.186820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4087 % Double Excitation Contribution : 5.5913 % ||T1||/||T2|| : 4.1091 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 | | 0.959840 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.132136 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.052650 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052776 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194328 Printed all double excitations greater than 0.047292 ******************************************************************************* -------------------------- 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 0.2108801710 5.7383413546 2 0.6832692190 18.5927012381 3 0.8505498988 23.1446400872 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.067366131982965 @@ 7 2 -198.594977083919616 @@ 7 3 -198.427696404112226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4114 % Double Excitation Contribution (+/-): 0.1496 % / 2.4390 % ||T1||/||T2|| : 6.1344 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 | | 0.978307 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.132467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6649 % Double Excitation Contribution (+/-): 1.9804 % / 72.3547 % ||T1||/||T2|| : 0.5876 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 | | -0.203834 | | 1 7 | 4 1 | 45 | | -0.107260 | | 5 3 | 1 1 | 18 | | 0.434910 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.815034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.101321 Printed all double excitations greater than 0.172436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2379 % Double Excitation Contribution (+/-): 0.4438 % / 1.3183 % ||T1||/||T2|| : 7.4667 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 | | 0.965580 | | 5 3 | 2 1 | 19 | | 0.198545 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.064246 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026549 ******************************************************************************* -------------------------- 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 0.4608146646 12.5394048868 2 0.9116668397 24.8077166455 3 0.9912474132 26.9732142078 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.817431638401843 @@ 8 2 -198.366579463297029 @@ 8 3 -198.286998889753789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0907 % Double Excitation Contribution : 99.9093 % ||T1||/||T2|| : 0.0301 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 | | 0.017482 | | 3 6 | 1 1 | 24 | | -0.017482 | | 6 3 | 1 1 | 14 | | -0.010449 | | 7 2 | 1 1 | 7 | | 0.010449 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.698965 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.698965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006024 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1166 % Double Excitation Contribution : 96.8834 % ||T1||/||T2|| : 0.1794 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 | | 0.118963 | | 3 6 | 1 1 | 24 | | 0.118963 | | 6 3 | 1 1 | 14 | | 0.036399 | | 7 2 | 1 1 | 7 | | 0.036399 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.669115 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.669115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.035308 Printed all double excitations greater than 0.196859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3329 % Double Excitation Contribution : 4.6671 % ||T1||/||T2|| : 4.5196 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 | | -0.683264 | | 3 6 | 1 1 | 24 | | 0.683269 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.096262 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.096261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195277 Printed all double excitations greater than 0.043207 ******************************************************************************* -------------------------- 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 0.4632567368 12.6058570534 2 0.8264638658 22.4892257872 3 0.9653113258 26.2674573688 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.814989566139985 @@ 8 2 -198.451782437184050 @@ 8 3 -198.312934977146483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3658 % Double Excitation Contribution (+/-): 0.0808 % / 99.5534 % ||T1||/||T2|| : 0.0606 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 | | -0.035256 | | 3 6 | 1 1 | 24 | | -0.035256 | | 6 3 | 1 1 | 14 | | 0.020565 | | 7 2 | 1 1 | 7 | | 0.020565 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.697745 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.697745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.012096 Printed all double excitations greater than 0.199634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5407 % Double Excitation Contribution (+/-): 0.1084 % / 96.3509 % ||T1||/||T2|| : 0.1916 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 | | -0.121285 | | 3 6 | 1 1 | 24 | | 0.121285 | | 6 3 | 1 1 | 14 | | -0.051569 | | 7 2 | 1 1 | 7 | | 0.051569 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.667906 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.667906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.037634 Printed all double excitations greater than 0.196427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3816 % / 1.0976 % ||T1||/||T2|| : 8.1612 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 | | 0.687634 | | 3 6 | 1 1 | 24 | | 0.687634 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047507 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047507 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033340 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 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 : -199.2782463029564042 Iter. 1: Coupled cluster CC3 energy : -199.2986437011075509 Iter. 2: Coupled cluster CC3 energy : -199.2970487361831999 Iter. 3: Coupled cluster CC3 energy : -199.2986154588122361 Iter. 4: Coupled cluster CC3 energy : -199.2987743896849224 Iter. 5: Coupled cluster CC3 energy : -199.2987361451322954 Iter. 6: Coupled cluster CC3 energy : -199.2987469079042455 Iter. 7: Coupled cluster CC3 energy : -199.2987444366033287 Iter. 8: Coupled cluster CC3 energy : -199.2987431433887764 Iter. 9: Coupled cluster CC3 energy : -199.2987435370586695 Iter. 10: Coupled cluster CC3 energy : -199.2987431783643899 Iter. 11: Coupled cluster CC3 energy : -199.2987433291744992 Iter. 12: Coupled cluster CC3 energy : -199.2987433410683877 Iter. 13: Coupled cluster CC3 energy : -199.2987433500548775 CC3 energy converged to within 0.10D-07 is -199.298743350055 Final 2-norm of the CC vector function: 3.69640716D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total RSTAR energy: -199.2782463030 Total CC3 energy: -199.2987433501 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.990996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2890458016 7.8653363621 2 0.6903961308 18.7866343715 3 0.8088841181 22.0108565191 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.009697548438197 @@ 1 2 -198.608347219284440 @@ 1 3 -198.489859231949339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1968 % Double Excitation Contribution : 99.8032 % ||T1||/||T2|| : 0.0444 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 | | -0.010594 | | 3 3 | 1 1 | 34 | | -0.010594 | | 5 5 | 1 1 | 41 | | -0.032573 | | 6 6 | 1 1 | 55 | | 0.016086 | | 7 7 | 1 1 | 62 | | 0.016086 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597110 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597110 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.343187 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.343187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.008873 Printed all double excitations greater than 0.199803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5023 % Double Excitation Contribution : 82.4977 % ||T1||/||T2|| : 0.4606 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 | | 0.399433 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.194156 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.194156 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.614750 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.385865 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.385865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.083671 Printed all double excitations greater than 0.181657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4626 % Double Excitation Contribution : 93.5374 % ||T1||/||T2|| : 0.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.081311 | | 1 1 | 4 2 | 17 | | 0.069211 | | 5 5 | 1 1 | 41 | | 0.217705 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.249016 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.249016 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.630236 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.395381 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.395381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.050843 Printed all double excitations greater than 0.193429 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= 0.808884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294385 8.010612 2 0.698300 19.001699 3 0.816744 22.224736 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= 0.816744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294164 8.004621 2 0.697984 18.993097 3 0.816419 22.215895 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= 0.816419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294173 8.004863 2 0.697995 18.993402 3 0.816431 22.216231 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.482311855266005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1986 % Double Excitation Contribution : 99.8014 % ||T1||/||T2|| : 0.0446 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 | | -0.010771 | | 3 3 | 1 1 | 34 | | -0.010771 | | 5 5 | 1 1 | 41 | | -0.032525 | | 6 6 | 1 1 | 55 | | 0.016285 | | 7 7 | 1 1 | 62 | | 0.016285 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595672 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.595670 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.345487 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.345486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.008912 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5804 % Double Excitation Contribution : 81.4196 % ||T1||/||T2|| : 0.4777 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 | | 0.411606 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.186539 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.186516 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.629440 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.369910 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.369920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.086210 Printed all double excitations greater than 0.180466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8452 % Double Excitation Contribution : 94.1548 % ||T1||/||T2|| : 0.2492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 15 | | 0.079775 | | 1 1 | 4 2 | 17 | | 0.067138 | | 5 5 | 1 1 | 41 | | 0.204148 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.256906 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.256842 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.611130 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.407745 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.048354 Printed all double excitations greater than 0.194067 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= 0.697995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287344 7.819016 2 0.297420 8.093202 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= 0.297420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297817 8.104026 2 0.307258 8.360907 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= 0.307258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297579 8.097534 2 0.307035 8.354838 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= 0.307035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297584 8.097677 2 0.307040 8.354973 Converged root to diff. -0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.991703719686541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0892 % Double Excitation Contribution : 99.9108 % ||T1||/||T2|| : 0.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010091 | | 3 3 | 1 1 | 34 | | 0.010091 | | 6 6 | 1 1 | 55 | | 0.016612 | | 7 7 | 1 1 | 62 | | -0.016612 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607973 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607973 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325151 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.005974 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2039 % Double Excitation Contribution : 99.7961 % ||T1||/||T2|| : 0.0452 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 | | -0.011189 | | 3 3 | 1 1 | 34 | | -0.011189 | | 5 5 | 1 1 | 41 | | -0.032571 | | 6 6 | 1 1 | 55 | | 0.016769 | | 7 7 | 1 1 | 62 | | 0.016769 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.592580 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.592580 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.350342 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.350342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.009031 Printed all double excitations greater than 0.199796 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297812 8.103881 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297807 8.103736 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.000936538828796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0893 % Double Excitation Contribution : 99.9107 % ||T1||/||T2|| : 0.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.010091 | | 3 3 | 1 1 | 34 | | 0.010091 | | 6 6 | 1 1 | 55 | | 0.016619 | | 7 7 | 1 1 | 62 | | -0.016619 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607938 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607938 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325204 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.005976 Printed all double excitations greater than 0.199911 -------------------------- 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 *** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED. --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Wed Oct 9 12:08:38 2019 Host name : nazare070.cluster Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED Total CPU time used in DALTON: 43 minutes 51 seconds Total wall time used in DALTON: 8 minutes 42 seconds QTRACE dump of internal trace stack ======================== level module ======================== 6 CCEQ_SOL 5 CC_EXCI 4 CC_DRV 3 CC 2 DALTON 1 DALTON main ========================