************************************************************************ *************** 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 15:42:38 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 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: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.95389468 Isotope 1 5 : 0.00000000 0.00000000 -1.64610532 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6461053207 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9538946793 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.194506 0.000000 1.000000 0.000000 IC 13.194506 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38302.23 MHz ( 1.277625 cm-1) @ Nuclear repulsion energy : 17.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.35452551 0.90111391 3.00579245 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.62 seconds Total CPU time used in HERMIT: 0.65 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384203 -7.700657 -1.704983 -0.801002 -0.404147 -0.190108 Huckel EWMO eigenvalues for symmetry : 2 -0.761039 -0.278861 Huckel EWMO eigenvalues for symmetry : 3 -0.761039 -0.278861 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:42:38 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.996420017 1.62D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.994673 @ MULPOP B 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.130259813 4.18D-01 -1.34D-01 5 1 1 0 Virial theorem: -V/T = 2.005819 @ MULPOP B 0.21; F -0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.140987855 1.88D-01 -1.07D-02 5 1 1 0 Virial theorem: -V/T = 2.000233 @ MULPOP B 0.24; F -0.24; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.143160807 5.69D-02 -2.17D-03 5 1 1 0 Virial theorem: -V/T = 2.002782 @ MULPOP B 0.22; F -0.22; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.143501215 1.67D-02 -3.40D-04 5 1 1 0 Virial theorem: -V/T = 2.002297 @ MULPOP B 0.22; F -0.22; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.143548574 3.26D-03 -4.74D-05 5 1 1 0 Virial theorem: -V/T = 2.002309 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 7 -124.143549994 3.62D-04 -1.42D-06 5 1 1 0 Virial theorem: -V/T = 2.002326 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 8 -124.143550020 5.65D-05 -2.53D-08 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 9 -124.143550020 5.92D-06 -4.48D-10 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 10 -124.143550020 1.27D-06 -4.32D-12 5 1 1 0 Virial theorem: -V/T = 2.002324 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 11 -124.143550020 2.79D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.143550020215 2.79D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.35014056 -7.73536996 -1.64279058 -0.80550806 -0.41912985 0.16985355 0.21218140 0.48063117 0.53643051 0.70748122 0.77831687 1.02337939 1.13440417 1.78275965 1.78330972 2.00014178 2.02011121 2.49641032 2.53931565 2.80203041 3.16308601 3.64039990 4.50776852 5.37413919 6.37028055 2 B1 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391 1.17005359 1.87170066 1.89922829 2.14677802 2.43755408 3.17237502 4.16909904 7.34532642 7.54108922 9.08347864 9.35273976 3 B2 -0.70300044 0.07443317 0.30192620 0.64483103 0.99777391 1.17005359 1.87170066 1.89922829 2.14677802 2.43755408 3.17237502 4.16909904 7.34532642 7.54108922 9.08347864 9.35273976 4 A2 0.53643051 1.78275965 2.02011121 2.49641032 7.40844831 8.88844561 E(LUMO) : 0.07443317 au (symmetry 3) - E(HOMO) : -0.41912985 au (symmetry 1) ------------------------------------------ gap : 0.49356302 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.393 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.143550020215 @ Nuclear repulsion: 17.307692307692 @ Electronic energy: -141.451242327907 @ Final gradient norm: 0.000000278509 Date and time (Linux) : Wed Oct 9 15:42:38 2019 Host name : nazare076.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0005 0.9982 -0.0182 0.0203 -0.0054 -0.0004 0.0129 2 B :s 0.0018 -0.0059 0.1398 -0.4126 -0.8177 -0.0266 -0.3559 3 B :s 0.0000 0.0031 -0.0031 -0.0105 0.0075 -0.5562 -0.9455 4 B :s -0.0008 -0.0024 -0.0373 0.1556 -0.1436 2.7108 3.8905 5 B :pz -0.0007 0.0118 0.1757 -0.3534 0.5269 0.4725 -0.0689 6 B :pz 0.0030 -0.0086 -0.0540 0.1033 -0.0439 -0.5715 0.6638 7 B :pz 0.0005 -0.0037 -0.0574 0.1423 -0.1000 0.9570 -0.8402 8 B :dxx -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370 9 B :dyy -0.0000 0.0002 -0.0066 0.0082 -0.0063 -0.0705 -0.1370 10 B :dzz 0.0001 0.0014 0.0138 -0.0235 0.0148 -0.0826 -0.1026 11 B :dxx 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170 12 B :dyy 0.0000 0.0014 -0.0075 0.0025 0.0002 -0.4178 -0.7170 13 B :dzz 0.0008 0.0012 0.0046 -0.0108 0.0213 -0.4090 -0.7210 14 B :fxxz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488 15 B :fyyz -0.0002 -0.0000 -0.0012 0.0001 -0.0015 0.0441 -0.0488 16 B :fzzz -0.0001 0.0003 0.0047 -0.0069 0.0009 0.0448 -0.0370 17 F :s 0.9948 0.0006 -0.0063 0.0020 0.0027 -0.0167 0.0031 18 F :s -0.0181 0.0035 0.9318 0.2171 0.0897 -0.2751 0.0744 19 F :s 0.0067 -0.0010 0.0041 -0.0022 -0.0004 0.0973 -0.0320 20 F :s -0.0027 0.0004 -0.0499 0.1253 0.0176 -0.8176 0.2568 21 F :pz -0.0019 -0.0025 -0.0767 0.8382 -0.2566 0.0199 -0.1435 22 F :pz 0.0007 0.0034 -0.0095 -0.0054 0.0011 0.0735 0.0831 23 F :pz 0.0019 0.0002 0.0212 -0.0440 -0.0112 -0.0273 -0.0246 24 F :dxx 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037 25 F :dyy 0.0014 -0.0002 0.0006 0.0013 -0.0004 0.0103 -0.0037 27 F :dxx 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196 28 F :dyy 0.0029 -0.0003 0.0030 0.0001 -0.0015 0.0764 -0.0196 29 F :dzz 0.0027 -0.0009 0.0093 -0.0151 0.0016 0.0668 -0.0358 Orbital 8 9 10 11 12 13 14 1 B :s 0.0707 0.0000 -0.2697 -0.4217 0.0464 0.0013 -0.0000 2 B :s 0.0677 0.0000 -1.3426 -2.6007 -0.0950 0.0694 -0.0000 3 B :s -0.2850 0.0000 -0.5818 1.5621 0.4655 0.2355 -0.0000 4 B :s 1.1296 -0.0000 1.8422 -3.1937 -1.3960 0.1954 0.0000 5 B :pz -0.3749 -0.0000 -0.6278 -0.2444 0.8697 3.3799 0.0000 6 B :pz -0.9383 0.0000 -1.8346 1.3735 -1.7767 -4.4343 -0.0000 7 B :pz 1.0940 0.0000 0.4821 0.2004 -0.5427 -0.0827 -0.0000 8 B :dxx -0.0456 0.0247 -0.0917 0.2114 0.0151 0.0200 0.0816 9 B :dyy -0.0456 -0.0247 -0.0917 0.2114 0.0151 0.0200 -0.0816 10 B :dzz -0.0099 0.0000 -0.0981 0.2462 0.1464 0.0046 0.0000 11 B :dxx -0.4277 -0.5116 -0.0713 1.2614 0.5488 0.0374 -0.0849 12 B :dyy -0.4277 0.5116 -0.0713 1.2614 0.5488 0.0374 0.0849 13 B :dzz 0.3258 0.0000 -1.2756 1.8434 -0.2993 0.2845 -0.0000 14 B :fxxz 0.0517 -0.0099 0.0522 -0.0655 0.1447 0.3320 0.4101 15 B :fyyz 0.0517 0.0099 0.0522 -0.0655 0.1447 0.3320 -0.4101 16 B :fzzz 0.1162 -0.0000 -0.0100 -0.0139 0.1513 0.3208 0.0000 17 F :s 0.0169 0.0000 -0.0699 0.0418 0.0230 0.0031 -0.0000 18 F :s 0.1735 0.0000 0.1448 0.1073 0.0861 0.2129 -0.0000 19 F :s 0.0990 0.0000 0.1304 0.0866 -0.0798 0.6726 -0.0000 20 F :s -1.2436 -0.0000 1.9265 -2.0233 1.0391 -3.5662 0.0000 21 F :pz -0.4632 -0.0000 -0.1564 -0.1132 -0.2635 0.3325 -0.0000 22 F :pz 0.0822 0.0000 0.2105 0.1066 -1.1341 -0.0744 0.0000 23 F :pz 0.1615 0.0000 -1.6426 0.5694 1.4597 0.1538 -0.0000 24 F :dxx 0.0081 -0.0022 0.0243 0.0048 -0.0130 0.0593 -0.0006 25 F :dyy 0.0081 0.0022 0.0243 0.0048 -0.0130 0.0593 0.0006 26 F :dzz 0.0069 -0.0000 0.0088 0.0037 -0.0030 0.0617 -0.0000 27 F :dxx 0.0866 -0.0089 0.0653 0.0940 -0.0553 0.4637 0.1952 28 F :dyy 0.0866 0.0089 0.0653 0.0940 -0.0553 0.4637 -0.1952 29 F :dzz 0.0452 0.0000 0.1054 0.0217 -0.0529 0.5763 -0.0000 30 F :fxxz -0.0026 0.0003 -0.0130 -0.0124 0.0755 0.0150 -0.0035 31 F :fyyz -0.0026 -0.0003 -0.0130 -0.0124 0.0755 0.0150 0.0035 32 F :fzzz -0.0040 -0.0000 -0.0171 -0.0056 0.0765 0.0067 0.0000 Orbital 15 1 B :s -0.0247 2 B :s -0.3119 3 B :s -1.8940 4 B :s 2.1178 5 B :pz 3.5113 6 B :pz -8.3032 7 B :pz -1.1359 8 B :dxx -0.2335 9 B :dyy -0.2335 10 B :dzz -0.3406 11 B :dxx -0.6596 12 B :dyy -0.6596 13 B :dzz -2.1806 14 B :fxxz 0.1861 15 B :fyyz 0.1861 16 B :fzzz 0.2937 17 F :s -0.3477 18 F :s -1.4695 19 F :s -0.9588 20 F :s 10.5190 21 F :pz 0.0707 22 F :pz 0.3114 23 F :pz -3.2079 24 F :dxx -0.0462 25 F :dyy -0.0462 26 F :dzz -0.0653 27 F :dxx -0.7767 28 F :dyy -0.7767 29 F :dzz -0.7792 32 F :fzzz -0.0114 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293 2 B :px 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632 3 B :px 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384 4 B :dxz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124 5 B :dxz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931 6 B :fxxx -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 7 B :fxyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 8 B :fxzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440 9 F :px -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207 10 F :px -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618 11 F :px -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455 12 F :dxz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131 13 F :dxz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660 14 F :fxxx 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 15 F :fxyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 16 F :fxzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003 Orbital 8 9 10 11 1 B :px 0.0000 -0.3105 -0.3270 -0.1597 2 B :px -0.0000 0.1808 5.5438 0.1019 3 B :px 0.0000 0.2190 -0.6064 0.2030 4 B :dxz -0.0000 -0.7451 -0.0126 0.5266 5 B :dxz 0.0000 0.7322 0.1547 0.4834 6 B :fxxx -0.2041 -0.1043 -0.8723 -0.0370 7 B :fxyy 0.6123 -0.1043 -0.8723 -0.0370 8 B :fxzz 0.0000 0.6138 -0.7309 0.6418 9 F :px 0.0000 0.0448 0.0418 -0.6224 10 F :px -0.0000 -0.3345 0.0113 0.8808 11 F :px 0.0000 -0.4993 -0.2617 -0.8232 12 F :dxz -0.0000 -0.0218 0.0038 -0.0012 13 F :dxz 0.0000 -0.0140 0.0526 1.2502 14 F :fxxx -0.0012 0.0272 -0.0001 -0.0683 15 F :fxyy 0.0035 0.0272 -0.0001 -0.0683 16 F :fxzz -0.0000 0.0048 0.0030 -0.0590 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1962 -0.7461 -0.2631 0.1405 -0.2254 -4.6557 0.2293 2 B :py 0.0444 0.3176 -1.8128 0.0132 0.0923 7.1214 -0.0632 3 B :py 0.0381 -0.5498 1.3709 0.0741 -0.3866 0.6741 -0.0384 4 B :dyz -0.0266 0.0017 -0.0176 -0.0557 -0.0735 -0.0245 -0.8124 5 B :dyz -0.0261 0.0042 0.0438 1.2463 -0.6694 0.2181 0.5931 6 B :fxxy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 7 B :fyyy -0.0002 -0.0247 0.1159 0.0032 -0.0125 -0.4887 0.0705 8 B :fyzz -0.0125 -0.0218 0.1219 0.0253 -0.1047 -0.5086 -0.2440 9 F :py -0.9244 0.2939 0.0765 -0.2818 -0.2165 -0.0040 0.3207 10 F :py -0.0082 -0.0582 0.0207 -0.1454 -1.3208 0.1266 0.0618 11 F :py -0.0104 0.1307 0.0040 -0.3213 2.0139 -0.3817 -0.4455 12 F :dyz 0.0033 0.0022 0.0036 -0.0110 0.0144 -0.0015 0.0131 13 F :dyz 0.0174 0.0063 0.0229 0.0192 0.0172 -0.0043 0.3660 14 F :fxxy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 15 F :fyyy 0.0005 0.0045 -0.0011 0.0107 0.0894 -0.0080 -0.0007 16 F :fyzz -0.0017 0.0044 -0.0036 0.0098 0.0920 -0.0081 -0.0003 Orbital 8 9 10 11 1 B :py 0.0000 -0.3105 -0.3270 -0.1597 2 B :py -0.0000 0.1808 5.5438 0.1019 3 B :py 0.0000 0.2190 -0.6064 0.2030 4 B :dyz 0.0000 -0.7451 -0.0126 0.5266 5 B :dyz -0.0000 0.7322 0.1547 0.4834 6 B :fxxy 0.6123 -0.1043 -0.8723 -0.0370 7 B :fyyy -0.2041 -0.1043 -0.8723 -0.0370 8 B :fyzz 0.0000 0.6138 -0.7309 0.6418 9 F :py 0.0000 0.0448 0.0418 -0.6224 10 F :py -0.0000 -0.3345 0.0113 0.8808 11 F :py 0.0000 -0.4993 -0.2617 -0.8232 12 F :dyz 0.0000 -0.0218 0.0038 -0.0012 13 F :dyz -0.0000 -0.0140 0.0526 1.2502 14 F :fxxy 0.0035 0.0272 -0.0001 -0.0683 15 F :fyyy -0.0012 0.0272 -0.0001 -0.0683 16 F :fyzz -0.0000 0.0048 0.0030 -0.0590 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0495 -0.1633 1.1850 -0.0426 0.0470 0.0076 2 B :dxy -1.0233 0.1698 -0.6063 -0.1246 0.0078 0.0580 3 B :fxyz -0.0199 -0.8203 -0.1359 -0.6105 0.1276 0.1040 4 F :dxy -0.0043 0.0012 -0.0013 -0.0062 -0.0689 1.1640 5 F :dxy -0.0177 -0.3904 -0.0165 0.9704 -0.0029 -0.6184 6 F :fxyz 0.0007 0.0070 -0.0088 0.0062 1.0056 0.0730 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:42:39 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4982551149923324 Iter. 1: Coupled cluster CC2 energy : -124.4979385224337136 Iter. 2: Coupled cluster CC2 energy : -124.5029243812420958 Iter. 3: Coupled cluster CC2 energy : -124.5050144243637646 Iter. 4: Coupled cluster CC2 energy : -124.5049548105865824 Iter. 5: Coupled cluster CC2 energy : -124.5049532895493201 Iter. 6: Coupled cluster CC2 energy : -124.5049737603730335 Iter. 7: Coupled cluster CC2 energy : -124.5049754240911142 Iter. 8: Coupled cluster CC2 energy : -124.5049745500814282 Iter. 9: Coupled cluster CC2 energy : -124.5049745339500049 Iter. 10: Coupled cluster CC2 energy : -124.5049745662285545 Iter. 11: Coupled cluster CC2 energy : -124.5049745621904833 CC2 energy converged to within 0.10D-07 is -124.504974562190 Final 2-norm of the CC vector function: 5.36715786D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total MP2 energy: -124.4982551150 Total CC2 energy: -124.5049745622 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3585928494 9.7578078000 2 0.3821597782 10.3990965537 3 0.4112903431 11.1917795491 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.146381712790756 @@ 1 2 -124.122814784010188 @@ 1 3 -124.093684219048811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5210 % Double Excitation Contribution : 3.4790 % ||T1||/||T2|| : 5.2672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.879128 | | 1 1 | 2 5 | 110 | | -0.224800 | | 2 2 | 1 1 | 136 | | -0.232695 | | 3 3 | 1 1 | 151 | | -0.232694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.054102 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.045949 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.049193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7624 % Double Excitation Contribution : 6.2376 % ||T1||/||T2|| : 3.8771 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 | 136 | | -0.651669 | | 2 2 | 2 1 | 137 | | -0.201658 | | 3 3 | 1 1 | 151 | | 0.651678 | | 3 3 | 2 1 | 152 | | 0.201660 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.082599 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.053598 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.082599 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.053601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193662 Printed all double excitations greater than 0.049950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6405 % Double Excitation Contribution : 5.3595 % ||T1||/||T2|| : 4.2022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.738482 | | 2 2 | 1 1 | 136 | | -0.415140 | | 3 3 | 1 1 | 151 | | -0.415149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.057163 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.055603 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.092979 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127765414 8.5110826396 2 0.3606249108 9.8131030037 3 0.3699323780 10.0663720696 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192198020801953 @@ 1 2 -124.144349651382569 @@ 1 3 -124.135042184183661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3898 % Double Excitation Contribution (+/-): 0.1706 % / 0.4397 % ||T1||/||T2|| : 12.7620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.921794 | | 1 1 | 3 5 | 111 | | -0.351468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023802 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.022431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199389 Printed all double excitations greater than 0.015624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0888 % Double Excitation Contribution (+/-): 0.9352 % / 0.9760 % ||T1||/||T2|| : 7.1640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.328479 | | 2 2 | 1 1 | 136 | | 0.617358 | | 2 2 | 2 1 | 137 | | 0.201572 | | 3 3 | 1 1 | 151 | | 0.617467 | | 3 3 | 2 1 | 152 | | 0.201602 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2943 % Double Excitation Contribution (+/-): 0.2641 % / 0.4417 % ||T1||/||T2|| : 11.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.891642 | | 2 2 | 1 1 | 136 | | -0.286486 | | 3 3 | 1 1 | 151 | | -0.286700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018380 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016802 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311905035 6.2910136162 2 0.4448466088 12.1048919873 3 0.4964911473 13.5102113650 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.273784058697970 @@ 2 2 -124.060127953361473 @@ 2 3 -124.008483414926971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0203 % Double Excitation Contribution : 2.9797 % ||T1||/||T2|| : 5.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.940930 | | 2 1 | 2 5 | 62 | | 0.242909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.034902 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049788 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060169 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037088 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045484 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5398 % Double Excitation Contribution : 3.4602 % ||T1||/||T2|| : 5.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.265642 | | 2 1 | 2 5 | 62 | | 0.926620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054026 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108681 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040408 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045252 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.045036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 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 | 76 | | 0.238211 | | 2 1 | 1 4 | 46 | | 0.878227 | | 2 1 | 2 4 | 47 | | 0.247386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070196 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.091051 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.083454 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.054463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051780 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199336678 3.2635611131 2 0.4293912273 11.6843296618 3 0.4683217089 12.7436819556 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.385040894430574 @@ 2 2 -124.075583334915663 @@ 2 3 -124.036652853257323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6826 % Double Excitation Contribution (+/-): 0.0725 % / 0.2449 % ||T1||/||T2|| : 17.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.920351 | | 2 1 | 2 5 | 62 | | 0.378332 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.012317 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1504 % / 0.4915 % ||T1||/||T2|| : 12.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.370007 | | 2 1 | 2 5 | 62 | | 0.897344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022776 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024692 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7528 % Double Excitation Contribution (+/-): 0.6685 % / 1.5787 % ||T1||/||T2|| : 6.5955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.901125 | | 2 1 | 2 4 | 47 | | 0.318870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041142 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038291 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029981 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2311905035 6.2910136162 2 0.4448466088 12.1048919873 3 0.4964911473 13.5102113650 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.273784058697984 @@ 3 2 -124.060127953361473 @@ 3 3 -124.008483414926985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0203 % Double Excitation Contribution : 2.9797 % ||T1||/||T2|| : 5.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.940930 | | 3 1 | 2 5 | 62 | | 0.242909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.034902 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049788 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060169 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037088 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045484 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5398 % Double Excitation Contribution : 3.4602 % ||T1||/||T2|| : 5.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.265642 | | 3 1 | 2 5 | 62 | | 0.926620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054026 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108681 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.040408 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.045252 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.045036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2972 % Double Excitation Contribution : 6.7028 % ||T1||/||T2|| : 3.7308 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 | 82 | | 0.238211 | | 3 1 | 1 4 | 46 | | 0.878227 | | 3 1 | 2 4 | 47 | | 0.247386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070196 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.083454 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.091051 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.054463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051780 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1199336678 3.2635611131 2 0.4293912273 11.6843296618 3 0.4683217089 12.7436819556 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.385040894430588 @@ 3 2 -124.075583334915663 @@ 3 3 -124.036652853257337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6826 % Double Excitation Contribution (+/-): 0.0725 % / 0.2449 % ||T1||/||T2|| : 17.7204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.920351 | | 3 1 | 2 5 | 62 | | 0.378332 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.012317 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3582 % Double Excitation Contribution (+/-): 0.1504 % / 0.4915 % ||T1||/||T2|| : 12.4420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.370007 | | 3 1 | 2 5 | 62 | | 0.897344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.022776 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.024692 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7528 % Double Excitation Contribution (+/-): 0.6685 % / 1.5787 % ||T1||/||T2|| : 6.5955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.901125 | | 3 1 | 2 4 | 47 | | 0.318870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041707 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041142 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.029981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3821596586 10.3990932990 2 0.3825517937 10.4097638380 3 0.6384672066 17.3735764634 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.122814903618135 @@ 4 2 -124.122422768512251 @@ 4 3 -123.866507355623256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3950 % Double Excitation Contribution : 7.6050 % ||T1||/||T2|| : 3.4856 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 | 46 | | 0.646904 | | 2 3 | 2 1 | 47 | | 0.200183 | | 3 2 | 1 1 | 31 | | 0.646904 | | 3 2 | 2 1 | 32 | | 0.200183 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.078402 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.078402 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085590 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.085590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.055154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9992 % Double Excitation Contribution : 7.0008 % ||T1||/||T2|| : 3.6447 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 | 46 | | 0.648852 | | 2 3 | 2 1 | 47 | | 0.200293 | | 3 2 | 1 1 | 31 | | -0.648852 | | 3 2 | 2 1 | 32 | | -0.200293 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.075324 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.075324 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.075324 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.075324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192872 Printed all double excitations greater than 0.052918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5819 % Double Excitation Contribution : 7.4181 % ||T1||/||T2|| : 3.5328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | -0.326491 | | 3 2 | 2 1 | 32 | | -0.326491 | | 4 1 | 1 5 | 25 | | 0.826611 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.178865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.192439 Printed all double excitations greater than 0.054472 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3732444008 10.1564967931 2 0.3818854161 10.3916307811 3 0.6278545057 17.0847901819 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.131730161436963 @@ 4 2 -124.123089146110487 @@ 4 3 -123.877120056514727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7074 % Double Excitation Contribution (+/-): 0.6386 % / 1.6540 % ||T1||/||T2|| : 6.5283 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 | 46 | | 0.662925 | | 2 3 | 2 1 | 47 | | 0.205175 | | 3 2 | 1 1 | 31 | | 0.662925 | | 3 2 | 2 1 | 32 | | 0.205175 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032743 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032743 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036421 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197694 Printed all double excitations greater than 0.030283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4699 % Double Excitation Contribution (+/-): 0.6669 % / 1.8632 % ||T1||/||T2|| : 6.2068 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 | 46 | | 0.664561 | | 2 3 | 2 1 | 47 | | 0.203940 | | 3 2 | 1 1 | 31 | | -0.664561 | | 3 2 | 2 1 | 32 | | -0.203940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.034844 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034844 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042237 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.042237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5352 % Double Excitation Contribution (+/-): 0.0835 % / 0.3813 % ||T1||/||T2|| : 14.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.994896 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.019817 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.018728 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.020119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199535 Printed all double excitations greater than 0.013636 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5049745621904833 Iter. 1: Coupled cluster CCSD energy : -124.4997098372476216 Iter. 2: Coupled cluster CCSD energy : -124.5082005788580801 Iter. 3: Coupled cluster CCSD energy : -124.5109486692711869 Iter. 4: Coupled cluster CCSD energy : -124.5104017357403308 Iter. 5: Coupled cluster CCSD energy : -124.5104629109039962 Iter. 6: Coupled cluster CCSD energy : -124.5104207797178617 Iter. 7: Coupled cluster CCSD energy : -124.5104156325473070 Iter. 8: Coupled cluster CCSD energy : -124.5104143580104648 Iter. 9: Coupled cluster CCSD energy : -124.5104143488697019 CCSD energy converged to within 0.10D-07 is -124.510414348870 Final 2-norm of the CC vector function: 1.36884444D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total RSTAR energy: -124.5049745622 Total CCSD energy: -124.5104143489 +--------------------------------------------+ ! 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: 27462 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 0.3643329009 9.9140025462 2 0.3860364587 10.5045863977 3 0.4108409106 11.1795498670 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.146081447990468 @@ 1 2 -124.124377890135364 @@ 1 3 -124.099573438286967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0906 % Double Excitation Contribution : 4.9094 % ||T1||/||T2|| : 4.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.897189 | | 1 1 | 2 5 | 110 | | -0.264301 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.075448 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051410 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.075499 | | 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | 0.045873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.195029 Printed all double excitations greater than 0.044314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6772 % Double Excitation Contribution : 17.3228 % ||T1||/||T2|| : 2.1847 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 | 136 | | -0.604436 | | 2 2 | 2 1 | 137 | | -0.190481 | | 3 3 | 1 1 | 151 | | 0.604436 | | 3 3 | 2 1 | 152 | | 0.190481 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.184656 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.148172 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.184656 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.148172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.181854 Printed all double excitations greater than 0.083241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0133 % Double Excitation Contribution : 11.9867 % ||T1||/||T2|| : 2.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.230963 | | 1 1 | 2 5 | 110 | | 0.852859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.086529 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.102190 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.165951 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.102190 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.165951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.187631 Printed all double excitations greater than 0.069244 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.3194649767 8.6930842229 2 0.3691597572 10.0453479884 3 0.3775707741 10.2742233995 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.190949372157846 @@ 1 2 -124.141254591655752 @@ 1 3 -124.132843574805705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0217 % Double Excitation Contribution (+/-): 0.1872 % / 0.7910 % ||T1||/||T2|| : 10.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.922089 | | 1 1 | 3 5 | 111 | | -0.348655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030174 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.034952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1166 % Double Excitation Contribution (+/-): 0.7164 % / 1.1670 % ||T1||/||T2|| : 7.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.350965 | | 2 2 | 1 1 | 136 | | 0.610841 | | 2 2 | 2 1 | 137 | | 0.201255 | | 3 3 | 1 1 | 151 | | 0.610923 | | 3 3 | 2 1 | 152 | | 0.201282 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9902 % Double Excitation Contribution (+/-): 0.2171 % / 0.7927 % ||T1||/||T2|| : 9.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.883894 | | 2 2 | 1 1 | 136 | | -0.290134 | | 3 3 | 1 1 | 151 | | -0.290320 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024964 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.024598 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022876 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.025340 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020098 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2320071465 6.3132356016 2 0.4422845017 12.0351735059 3 0.5060147560 13.7693619427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.278407202416318 @@ 2 2 -124.068129847166830 @@ 2 3 -124.004399592821727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6957 % Double Excitation Contribution : 5.3043 % ||T1||/||T2|| : 4.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.928460 | | 2 1 | 2 5 | 62 | | 0.247546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086224 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.104904 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050863 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063723 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4210 % Double Excitation Contribution : 9.5790 % ||T1||/||T2|| : 3.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.256748 | | 2 1 | 2 5 | 62 | | 0.896605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068734 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.229650 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.076015 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.081688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1669 % Double Excitation Contribution : 9.8331 % ||T1||/||T2|| : 3.0281 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 | 76 | | 0.293748 | | 2 1 | 1 4 | 46 | | 0.845966 | | 2 1 | 2 4 | 47 | | 0.248644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100654 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1266653190 3.4467386603 2 0.4348043867 11.8316292224 3 0.4772839224 12.9875561887 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.383749029911428 @@ 2 2 -124.075609962180465 @@ 2 3 -124.033130426506759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.0729 % / 0.4404 % ||T1||/||T2|| : 13.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.919383 | | 2 1 | 2 5 | 62 | | 0.378209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023328 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015378 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8822 % Double Excitation Contribution (+/-): 0.1481 % / 0.9697 % ||T1||/||T2|| : 9.4054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.371290 | | 2 1 | 2 5 | 62 | | 0.902810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022093 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.041074 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036871 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.037155 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.025418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5532 % Double Excitation Contribution (+/-): 0.5175 % / 1.9293 % ||T1||/||T2|| : 6.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.903946 | | 2 1 | 2 4 | 47 | | 0.325921 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.033518 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.031285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031284 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2320071465 6.3132356016 2 0.4422845017 12.0351735059 3 0.5060147560 13.7693619427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.278407202416318 @@ 3 2 -124.068129847166830 @@ 3 3 -124.004399592821727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6957 % Double Excitation Contribution : 5.3043 % ||T1||/||T2|| : 4.2253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.928460 | | 3 1 | 2 5 | 62 | | 0.247546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086224 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.104904 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050863 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063723 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194623 Printed all double excitations greater than 0.046062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4210 % Double Excitation Contribution : 9.5790 % ||T1||/||T2|| : 3.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.256748 | | 3 1 | 2 5 | 62 | | 0.896605 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.068734 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.229650 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.076015 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.081688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190180 Printed all double excitations greater than 0.061900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1669 % Double Excitation Contribution : 9.8331 % ||T1||/||T2|| : 3.0281 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 | 82 | | 0.293748 | | 3 1 | 1 4 | 46 | | 0.845966 | | 3 1 | 2 4 | 47 | | 0.248644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.100654 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.189912 Printed all double excitations greater than 0.062716 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1266653190 3.4467386603 2 0.4348043867 11.8316292224 3 0.4772839224 12.9875561887 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.383749029911428 @@ 3 2 -124.075609962180479 @@ 3 3 -124.033130426506744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4867 % Double Excitation Contribution (+/-): 0.0729 % / 0.4404 % ||T1||/||T2|| : 13.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.919383 | | 3 1 | 2 5 | 62 | | 0.378209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023328 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015378 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8822 % Double Excitation Contribution (+/-): 0.1481 % / 0.9697 % ||T1||/||T2|| : 9.4054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.371290 | | 3 1 | 2 5 | 62 | | 0.902810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022093 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025418 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.041074 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036871 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.037155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5532 % Double Excitation Contribution (+/-): 0.5175 % / 1.9293 % ||T1||/||T2|| : 6.3143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.903946 | | 3 1 | 2 4 | 47 | | 0.325921 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.031285 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.033518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031284 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.3860365613 10.5045891899 2 0.3958760898 10.7723363781 3 0.4409465784 11.9987667606 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.124377787521809 @@ 4 2 -124.114538259104933 @@ 4 3 -124.069467770479619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8059 % Double Excitation Contribution : 23.1941 % ||T1||/||T2|| : 1.8197 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 | 46 | | 0.582593 | | 2 3 | 2 1 | 47 | | 0.183559 | | 3 2 | 1 1 | 31 | | 0.582593 | | 3 2 | 2 1 | 32 | | 0.183559 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.356030 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.142827 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.142827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.175278 Printed all double excitations greater than 0.096321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4063 % Double Excitation Contribution : 6.5937 % ||T1||/||T2|| : 3.7638 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 | 46 | | 0.648459 | | 2 3 | 2 1 | 47 | | 0.202711 | | 3 2 | 1 1 | 31 | | -0.648459 | | 3 2 | 2 1 | 32 | | -0.202711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.056541 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.056541 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.056541 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.056541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193294 Printed all double excitations greater than 0.051356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.4428 % Double Excitation Contribution : 75.5572 % ||T1||/||T2|| : 0.5688 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 | 46 | | -0.270187 | | 3 2 | 1 1 | 31 | | -0.270187 | | 4 1 | 1 5 | 25 | | -0.283678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.742938 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.290441 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.290441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.098879 Printed all double excitations greater than 0.173847 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.3820591331 10.3963578619 2 0.3842576873 10.4561835642 3 0.4298004296 11.6954646230 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.128355215763804 @@ 4 2 -124.126156661589164 @@ 4 3 -124.080613919287828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3226 % Double Excitation Contribution (+/-): 0.6685 % / 10.0088 % ||T1||/||T2|| : 2.8923 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 | 46 | | 0.634010 | | 2 3 | 2 1 | 47 | | 0.199079 | | 3 2 | 1 1 | 31 | | -0.634010 | | 3 2 | 2 1 | 32 | | -0.199079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.244881 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.101819 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.101819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.189021 Printed all double excitations greater than 0.065352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8425 % Double Excitation Contribution (+/-): 0.5539 % / 1.6036 % ||T1||/||T2|| : 6.7342 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 | 46 | | 0.661015 | | 2 3 | 2 1 | 47 | | 0.207784 | | 3 2 | 1 1 | 31 | | 0.661015 | | 3 2 | 2 1 | 32 | | 0.207784 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | 0.006409 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.007230 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011766 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014671 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006888 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.007131 | | 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006358 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006695 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015516 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.007330 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015516 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.007330 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006695 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | -0.006409 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.007230 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006888 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011766 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014671 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.007131 | | 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006358 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007402 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.007493 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006437 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.010564 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.023301 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.023049 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.025006 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.020407 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.010421 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.009417 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.013561 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007466 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010127 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022245 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.008206 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.010068 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013770 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011541 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.014317 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.010544 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.012156 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011517 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009042 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006375 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008027 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.007445 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.013102 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.018202 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.009906 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.012719 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.006798 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.008407 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022245 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.008206 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013770 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.014317 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027545 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.009110 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016935 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.019575 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006513 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.010544 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.012156 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011517 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009042 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006375 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008027 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008745 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011541 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007402 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.007684 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008745 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.007493 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006437 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.010564 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.023301 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.023049 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.025006 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.020407 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.010421 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.009417 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.013561 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007466 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010127 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.010068 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.007445 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.013102 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.018202 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.009906 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.012719 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.006798 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.008407 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027545 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.009110 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016935 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.019575 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006513 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007825 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.007684 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.005875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2145 % Double Excitation Contribution (+/-): 0.8674 % / 41.9181 % ||T1||/||T2|| : 1.1564 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 | 46 | | 0.507791 | | 2 3 | 2 1 | 47 | | 0.154343 | | 3 2 | 1 1 | 31 | | -0.507791 | | 3 2 | 2 1 | 32 | | -0.154343 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.542761 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.222832 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.222832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.151281 Printed all double excitations greater than 0.130821 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5104143488697019 Iter. 1: Coupled cluster CC3 energy : -124.5237030309843504 Iter. 2: Coupled cluster CC3 energy : -124.5231260904410107 Iter. 3: Coupled cluster CC3 energy : -124.5237916728624583 Iter. 4: Coupled cluster CC3 energy : -124.5240176023096268 Iter. 5: Coupled cluster CC3 energy : -124.5239948439559754 Iter. 6: Coupled cluster CC3 energy : -124.5239892175734155 Iter. 7: Coupled cluster CC3 energy : -124.5239914596948836 Iter. 8: Coupled cluster CC3 energy : -124.5239907257107319 Iter. 9: Coupled cluster CC3 energy : -124.5239907455706714 Iter. 10: Coupled cluster CC3 energy : -124.5239907346800692 Iter. 11: Coupled cluster CC3 energy : -124.5239907071176901 Iter. 12: Coupled cluster CC3 energy : -124.5239907000944442 CC3 energy converged to within 0.10D-07 is -124.523990700094 Final 2-norm of the CC vector function: 1.81193044D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1435500202 Total RSTAR energy: -124.5104143489 Total CC3 energy: -124.5239907001 +--------------------------------------------+ ! 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: 27462 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= 0.410841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3555527623 9.6750828220 2 0.3721435625 10.1265414617 3 0.4020375825 10.9399991234 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.168437937789548 @@ 1 2 -124.151847137548216 @@ 1 3 -124.121953117626617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4650 % Double Excitation Contribution : 6.5350 % ||T1||/||T2|| : 3.7818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.896699 | | 1 1 | 2 5 | 110 | | -0.232066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082848 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054211 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078734 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.061358 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054500 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.061358 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.193355 Printed all double excitations greater than 0.051127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4958 % Double Excitation Contribution : 34.5042 % ||T1||/||T2|| : 1.3778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.166745 | | 2 2 | 1 1 | 136 | | -0.528743 | | 2 2 | 2 1 | 137 | | -0.173755 | | 3 3 | 1 1 | 151 | | 0.528743 | | 3 3 | 2 1 | 152 | | 0.173755 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.287825 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.224992 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.287825 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.224992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.161859 Printed all double excitations greater than 0.117481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4230 % Double Excitation Contribution : 19.5770 % ||T1||/||T2|| : 2.0268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.822665 | | 2 2 | 1 1 | 136 | | -0.188278 | | 3 3 | 1 1 | 151 | | -0.188278 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.089274 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.165455 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.207796 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.165455 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.207796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.179358 Printed all double excitations greater than 0.088492 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= 0.402038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355608 9.676581 2 0.372210 10.128352 3 0.402079 10.941134 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.121911416102805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4704 % Double Excitation Contribution : 6.5296 % ||T1||/||T2|| : 3.7835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.896668 | | 1 1 | 2 5 | 110 | | -0.232264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082817 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054192 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078723 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.061307 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054462 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.061307 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.5326 % Double Excitation Contribution : 34.4674 % ||T1||/||T2|| : 1.3789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.166761 | | 2 2 | 1 1 | 136 | | -0.528902 | | 2 2 | 2 1 | 137 | | -0.173785 | | 3 3 | 1 1 | 151 | | 0.528902 | | 3 3 | 2 1 | 152 | | 0.173785 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.287665 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.224912 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.287665 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.224912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.161904 Printed all double excitations greater than 0.117418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4360 % Double Excitation Contribution : 19.5640 % ||T1||/||T2|| : 2.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.822591 | | 2 2 | 1 1 | 136 | | -0.188436 | | 3 3 | 1 1 | 151 | | -0.188436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.089246 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.165390 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.207747 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.165390 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.207747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.179372 Printed all double excitations greater than 0.088462 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= 0.372210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355798 9.681753 2 0.372442 10.134664 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= 0.372442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355797 9.681724 2 0.372441 10.134644 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.151549375125455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4983 % Double Excitation Contribution : 6.5017 % ||T1||/||T2|| : 3.7922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.896705 | | 1 1 | 2 5 | 110 | | -0.232565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082755 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054174 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078723 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.060943 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054211 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.060943 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8497 % Double Excitation Contribution : 34.1503 % ||T1||/||T2|| : 1.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.166016 | | 2 2 | 1 1 | 136 | | -0.530374 | | 2 2 | 2 1 | 137 | | -0.174190 | | 3 3 | 1 1 | 151 | | 0.530374 | | 3 3 | 2 1 | 152 | | 0.174190 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.285993 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.223717 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.285993 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.223717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.162296 Printed all double excitations greater than 0.116877 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355899 9.684500 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355898 9.684487 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.168092327866802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5129 % Double Excitation Contribution : 6.4871 % ||T1||/||T2|| : 3.7967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.896687 | | 1 1 | 2 5 | 110 | | -0.233041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.082715 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.054140 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078722 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.060757 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.054082 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.060757 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.054082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.193404 Printed all double excitations greater than 0.050939 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.377571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127885385 8.5114090985 2 0.3651037728 9.9349790380 3 0.3749128713 10.2018981862 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.211202161561374 @@ 1 2 -124.158886927300003 @@ 1 3 -124.149077828794944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2640 % / 1.0443 % ||T1||/||T2|| : 8.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925082 | | 1 1 | 3 5 | 111 | | -0.338725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023404 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9815 % Double Excitation Contribution (+/-): 1.3508 % / 1.6677 % ||T1||/||T2|| : 5.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.359442 | | 2 2 | 1 1 | 136 | | 0.603334 | | 2 2 | 2 1 | 137 | | 0.204876 | | 3 3 | 1 1 | 151 | | 0.603399 | | 3 3 | 2 1 | 152 | | 0.204897 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196958 Printed all double excitations greater than 0.034748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6783 % Double Excitation Contribution (+/-): 0.3229 % / 0.9988 % ||T1||/||T2|| : 8.6406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.906276 | | 2 2 | 1 1 | 136 | | -0.252579 | | 3 3 | 1 1 | 151 | | -0.252745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027377 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026112 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023691 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026946 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028953 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022993 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312797 8.511648 2 0.365091 9.934625 3 0.374914 10.201918 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.149077087403825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2640 % / 1.0442 % ||T1||/||T2|| : 8.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925081 | | 1 1 | 3 5 | 111 | | -0.338725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023403 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9803 % Double Excitation Contribution (+/-): 1.3515 % / 1.6682 % ||T1||/||T2|| : 5.6671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.358745 | | 2 2 | 1 1 | 136 | | 0.603522 | | 2 2 | 2 1 | 137 | | 0.204924 | | 3 3 | 1 1 | 151 | | 0.603587 | | 3 3 | 2 1 | 152 | | 0.204945 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6794 % Double Excitation Contribution (+/-): 0.3222 % / 0.9983 % ||T1||/||T2|| : 8.6443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.906529 | | 2 2 | 1 1 | 136 | | -0.252168 | | 3 3 | 1 1 | 151 | | -0.252333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027384 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026119 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023697 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.026902 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028964 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198675 Printed all double excitations greater than 0.022983 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312830 8.512526 2 0.365125 9.935561 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.158865526173670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6918 % Double Excitation Contribution (+/-): 0.2640 % / 1.0442 % ||T1||/||T2|| : 8.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925078 | | 1 1 | 3 5 | 111 | | -0.338725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031611 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036755 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023402 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9879 % Double Excitation Contribution (+/-): 1.3464 % / 1.6657 % ||T1||/||T2|| : 5.6744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.358683 | | 2 2 | 1 1 | 136 | | 0.603573 | | 2 2 | 2 1 | 137 | | 0.204922 | | 3 3 | 1 1 | 151 | | 0.603635 | | 3 3 | 2 1 | 152 | | 0.204942 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.064073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196965 Printed all double excitations greater than 0.034711 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313099 8.519859 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313098 8.519837 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.210892456175287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7018 % Double Excitation Contribution (+/-): 0.2615 % / 1.0368 % ||T1||/||T2|| : 8.7194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.925022 | | 1 1 | 3 5 | 111 | | -0.339003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.031576 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.036724 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023176 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022788 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293707500 6.2414956039 2 0.4360411742 11.8652839212 3 0.4905421887 13.3483319692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.294619950126432 @@ 2 2 -124.087949525942022 @@ 2 3 -124.033448511348595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8303 % Double Excitation Contribution : 6.1697 % ||T1||/||T2|| : 3.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927071 | | 2 1 | 2 5 | 62 | | 0.237509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094622 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111431 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052966 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065302 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3117 % Double Excitation Contribution : 12.6883 % ||T1||/||T2|| : 2.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.239726 | | 2 1 | 2 5 | 62 | | 0.876587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077401 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253142 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077163 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083395 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.186881 Printed all double excitations greater than 0.071241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4734 % Double Excitation Contribution : 22.5266 % ||T1||/||T2|| : 1.8545 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 | 76 | | 0.189732 | | 2 1 | 1 4 | 46 | | 0.788355 | | 2 1 | 2 4 | 47 | | 0.239828 | | 2 1 | 2 5 | 62 | | 0.204741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.107979 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.139393 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.245089 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.127989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.176038 Printed all double excitations greater than 0.094924 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229418 6.242795 2 0.436111 11.867174 3 0.490701 13.352646 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229418 6.242783 2 0.436110 11.867157 3 0.490699 13.352608 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.033291372597176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8358 % Double Excitation Contribution : 6.1642 % ||T1||/||T2|| : 3.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927073 | | 2 1 | 2 5 | 62 | | 0.237580 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094573 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111412 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052952 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065294 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3403 % Double Excitation Contribution : 12.6597 % ||T1||/||T2|| : 2.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.239952 | | 2 1 | 2 5 | 62 | | 0.876770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077338 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253054 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077169 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083407 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.186912 Printed all double excitations greater than 0.071161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6323 % Double Excitation Contribution : 22.3677 % ||T1||/||T2|| : 1.8630 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 | 76 | | 0.190436 | | 2 1 | 1 4 | 46 | | 0.789322 | | 2 1 | 2 4 | 47 | | 0.240050 | | 2 1 | 2 5 | 62 | | 0.204032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108271 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.138383 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.243628 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.127070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.176218 Printed all double excitations greater than 0.094589 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229579 6.247166 2 0.436344 11.873525 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229579 6.247150 2 0.436343 11.873502 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.087647527248279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8564 % Double Excitation Contribution : 6.1436 % ||T1||/||T2|| : 3.9086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927092 | | 2 1 | 2 5 | 62 | | 0.237857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094410 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111310 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052917 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065259 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193759 Printed all double excitations greater than 0.049572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4428 % Double Excitation Contribution : 12.5572 % ||T1||/||T2|| : 2.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.240706 | | 2 1 | 2 5 | 62 | | 0.877414 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077326 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.252596 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077175 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083419 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.085330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.187022 Printed all double excitations greater than 0.070872 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230125 6.262018 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230124 6.261988 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.293866886474476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9261 % Double Excitation Contribution : 6.0739 % ||T1||/||T2|| : 3.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927175 | | 2 1 | 2 5 | 62 | | 0.238747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093833 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110975 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052727 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065143 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.477284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1270529615 3.4572869515 2 0.4301266259 11.7043408755 3 0.4637948987 12.6205011831 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.396937738555323 @@ 2 2 -124.093864074224982 @@ 2 3 -124.060195801394599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.0956 % / 0.5513 % ||T1||/||T2|| : 12.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.921601 | | 2 1 | 2 5 | 62 | | 0.371492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026552 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.2211 % / 1.2934 % ||T1||/||T2|| : 8.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.359944 | | 2 1 | 2 5 | 62 | | 0.910703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025233 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044963 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037880 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039023 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4996 % Double Excitation Contribution (+/-): 2.3653 % / 7.1351 % ||T1||/||T2|| : 3.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.879709 | | 2 1 | 2 4 | 47 | | 0.320369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.110272 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.130803 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.138473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190263 Printed all double excitations greater than 0.061646 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127070 3.457761 2 0.430173 11.705608 3 0.463978 12.625488 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127070 3.457757 2 0.430173 11.705598 3 0.463979 12.625498 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.060012185493079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3534 % Double Excitation Contribution (+/-): 0.0955 % / 0.5511 % ||T1||/||T2|| : 12.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.921587 | | 2 1 | 2 5 | 62 | | 0.371531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026556 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4885 % Double Excitation Contribution (+/-): 0.2205 % / 1.2911 % ||T1||/||T2|| : 8.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.360077 | | 2 1 | 2 5 | 62 | | 0.910603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.025150 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044967 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037874 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039025 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7070 % Double Excitation Contribution (+/-): 2.3065 % / 6.9865 % ||T1||/||T2|| : 3.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.880606 | | 2 1 | 2 4 | 47 | | 0.320724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.108241 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.128903 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.135999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060969 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127124 3.459208 2 0.430303 11.709133 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127123 3.459204 2 0.430302 11.709126 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.093688227001365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0952 % / 0.5498 % ||T1||/||T2|| : 12.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.921548 | | 2 1 | 2 5 | 62 | | 0.371643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026534 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4990 % Double Excitation Contribution (+/-): 0.2186 % / 1.2823 % ||T1||/||T2|| : 8.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.360423 | | 2 1 | 2 5 | 62 | | 0.910409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024868 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044870 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037848 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038980 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.037638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127532 3.470312 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127531 3.470305 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.396459344371834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.0926 % / 0.5373 % ||T1||/||T2|| : 12.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.921255 | | 2 1 | 2 5 | 62 | | 0.372509 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026276 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015874 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.506015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2293707500 6.2414956039 2 0.4360411742 11.8652839212 3 0.4905421887 13.3483319692 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.294619950126418 @@ 3 2 -124.087949525942022 @@ 3 3 -124.033448511348581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8303 % Double Excitation Contribution : 6.1697 % ||T1||/||T2|| : 3.8998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927071 | | 3 1 | 2 5 | 62 | | 0.237509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094622 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111431 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052966 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065302 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.193732 Printed all double excitations greater than 0.049678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3117 % Double Excitation Contribution : 12.6883 % ||T1||/||T2|| : 2.6232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.239726 | | 3 1 | 2 5 | 62 | | 0.876587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077401 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253142 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087660 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077163 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.186881 Printed all double excitations greater than 0.071241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4734 % Double Excitation Contribution : 22.5266 % ||T1||/||T2|| : 1.8545 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 | 82 | | 0.189732 | | 3 1 | 1 4 | 46 | | 0.788355 | | 3 1 | 2 4 | 47 | | 0.239828 | | 3 1 | 2 5 | 62 | | 0.204741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.107979 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.245089 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.139393 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.127989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.176038 Printed all double excitations greater than 0.094924 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229418 6.242795 2 0.436111 11.867174 3 0.490701 13.352646 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229418 6.242783 2 0.436110 11.867157 3 0.490699 13.352608 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.033291372597162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8358 % Double Excitation Contribution : 6.1642 % ||T1||/||T2|| : 3.9016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927073 | | 3 1 | 2 5 | 62 | | 0.237580 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094573 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111412 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052952 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065294 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193738 Printed all double excitations greater than 0.049656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3403 % Double Excitation Contribution : 12.6597 % ||T1||/||T2|| : 2.6266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.239952 | | 3 1 | 2 5 | 62 | | 0.876770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077338 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.253054 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087134 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077169 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.186912 Printed all double excitations greater than 0.071161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6323 % Double Excitation Contribution : 22.3677 % ||T1||/||T2|| : 1.8630 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 | 82 | | 0.190436 | | 3 1 | 1 4 | 46 | | 0.789322 | | 3 1 | 2 4 | 47 | | 0.240050 | | 3 1 | 2 5 | 62 | | 0.204032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.108271 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.243628 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.138383 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.127070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.176218 Printed all double excitations greater than 0.094589 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229579 6.247166 2 0.436344 11.873525 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229579 6.247150 2 0.436343 11.873502 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.087647527248279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8564 % Double Excitation Contribution : 6.1436 % ||T1||/||T2|| : 3.9086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927092 | | 3 1 | 2 5 | 62 | | 0.237857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094410 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.111310 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052917 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065259 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193759 Printed all double excitations greater than 0.049572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4428 % Double Excitation Contribution : 12.5572 % ||T1||/||T2|| : 2.6389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.240706 | | 3 1 | 2 5 | 62 | | 0.877414 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.077326 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.252596 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.085330 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.077175 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | -0.083419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.187022 Printed all double excitations greater than 0.070872 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230125 6.262018 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230124 6.261988 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.293866886474461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9261 % Double Excitation Contribution : 6.0739 % ||T1||/||T2|| : 3.9324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927175 | | 3 1 | 2 5 | 62 | | 0.238747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093833 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.110975 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052727 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065143 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.193831 Printed all double excitations greater than 0.049291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.477284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1270529615 3.4572869515 2 0.4301266259 11.7043408755 3 0.4637948987 12.6205011831 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.396937738555309 @@ 3 2 -124.093864074224996 @@ 3 3 -124.060195801394585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.0956 % / 0.5513 % ||T1||/||T2|| : 12.3927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.921601 | | 3 1 | 2 5 | 62 | | 0.371492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026552 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4856 % Double Excitation Contribution (+/-): 0.2211 % / 1.2934 % ||T1||/||T2|| : 8.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.359944 | | 3 1 | 2 5 | 62 | | 0.910703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037938 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044963 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037880 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039023 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198480 Printed all double excitations greater than 0.024612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4996 % Double Excitation Contribution (+/-): 2.3653 % / 7.1351 % ||T1||/||T2|| : 3.0864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.879709 | | 3 1 | 2 4 | 47 | | 0.320369 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.130803 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.110272 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.138473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.190263 Printed all double excitations greater than 0.061646 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127070 3.457761 2 0.430173 11.705608 3 0.463978 12.625488 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.463978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127070 3.457757 2 0.430173 11.705598 3 0.463979 12.625498 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.060012185493065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3534 % Double Excitation Contribution (+/-): 0.0955 % / 0.5511 % ||T1||/||T2|| : 12.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.921587 | | 3 1 | 2 5 | 62 | | 0.371531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026556 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4885 % Double Excitation Contribution (+/-): 0.2205 % / 1.2911 % ||T1||/||T2|| : 8.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.360077 | | 3 1 | 2 5 | 62 | | 0.910603 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037885 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044967 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037874 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.039025 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.025150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7070 % Double Excitation Contribution (+/-): 2.3065 % / 6.9865 % ||T1||/||T2|| : 3.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.880606 | | 3 1 | 2 4 | 47 | | 0.320724 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.128903 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.108241 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.135999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060969 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127124 3.459208 2 0.430303 11.709133 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127123 3.459204 2 0.430302 11.709126 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.093688227001380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3550 % Double Excitation Contribution (+/-): 0.0952 % / 0.5498 % ||T1||/||T2|| : 12.4112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.921548 | | 3 1 | 2 5 | 62 | | 0.371643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026534 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4990 % Double Excitation Contribution (+/-): 0.2186 % / 1.2823 % ||T1||/||T2|| : 8.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.360423 | | 3 1 | 2 5 | 62 | | 0.910409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.037638 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.044870 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037848 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.038980 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024503 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127532 3.470312 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127531 3.470305 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.396459344371820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3700 % Double Excitation Contribution (+/-): 0.0926 % / 0.5373 % ||T1||/||T2|| : 12.5594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.921255 | | 3 1 | 2 5 | 62 | | 0.372509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026276 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.015874 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.440947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3719013677 10.1199510057 2 0.3878554356 10.5540832759 3 0.4113312789 11.1928934678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.152089332357903 @@ 4 2 -124.136135264499146 @@ 4 3 -124.112659421192987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1885 % Double Excitation Contribution : 44.8115 % ||T1||/||T2|| : 1.1098 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 | 46 | | 0.485201 | | 2 3 | 2 1 | 47 | | 0.159543 | | 3 2 | 1 1 | 31 | | 0.485201 | | 3 2 | 2 1 | 32 | | 0.159543 | | 4 1 | 1 5 | 25 | | -0.153921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.532255 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.207926 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.207926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.148578 Printed all double excitations greater than 0.133883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0228 % Double Excitation Contribution : 10.9772 % ||T1||/||T2|| : 2.8478 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 | 46 | | 0.630634 | | 2 3 | 2 1 | 47 | | 0.206142 | | 3 2 | 1 1 | 31 | | -0.630634 | | 3 2 | 2 1 | 32 | | -0.206142 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.086362 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.086362 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.086362 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.086362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188704 Printed all double excitations greater than 0.066264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7737 % Double Excitation Contribution : 60.2263 % ||T1||/||T2|| : 0.8127 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 | 46 | | -0.398530 | | 2 3 | 2 1 | 47 | | -0.129726 | | 3 2 | 1 1 | 31 | | -0.398530 | | 3 2 | 2 1 | 32 | | -0.129726 | | 4 1 | 1 5 | 25 | | -0.202728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.643278 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.245568 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.245568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.126133 Printed all double excitations greater than 0.155211 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372139 10.126407 2 0.387984 10.557592 3 0.411621 11.200780 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372137 10.126353 2 0.387983 10.557567 3 0.411618 11.200707 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.112372288332267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5077 % Double Excitation Contribution : 44.4923 % ||T1||/||T2|| : 1.1170 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 | 46 | | 0.486748 | | 2 3 | 2 1 | 47 | | 0.159983 | | 3 2 | 1 1 | 31 | | 0.486748 | | 3 2 | 2 1 | 32 | | 0.159983 | | 4 1 | 1 5 | 25 | | -0.153528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.530010 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.207152 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.207152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.149007 Printed all double excitations greater than 0.133405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1003 % Double Excitation Contribution : 10.8997 % ||T1||/||T2|| : 2.8591 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 | 46 | | 0.630942 | | 2 3 | 2 1 | 47 | | 0.206120 | | 3 2 | 1 1 | 31 | | -0.630942 | | 3 2 | 2 1 | 32 | | -0.206120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.085839 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085839 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085839 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.085839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.188786 Printed all double excitations greater than 0.066029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5859 % Double Excitation Contribution : 60.4141 % ||T1||/||T2|| : 0.8095 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 | 46 | | -0.397305 | | 2 3 | 2 1 | 47 | | -0.129207 | | 3 2 | 1 1 | 31 | | -0.397305 | | 3 2 | 2 1 | 32 | | -0.129207 | | 4 1 | 1 5 | 25 | | -0.203591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.644784 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.246256 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.246256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.125835 Printed all double excitations greater than 0.155453 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372321 10.131374 2 0.388080 10.560181 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.135911184621690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7555 % Double Excitation Contribution : 44.2445 % ||T1||/||T2|| : 1.1226 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 | 46 | | 0.487956 | | 2 3 | 2 1 | 47 | | 0.160301 | | 3 2 | 1 1 | 31 | | 0.487956 | | 3 2 | 2 1 | 32 | | 0.160301 | | 4 1 | 1 5 | 25 | | -0.153200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.528256 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.206557 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.206557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.149339 Printed all double excitations greater than 0.133033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1583 % Double Excitation Contribution : 10.8417 % ||T1||/||T2|| : 2.8677 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 | 46 | | 0.631168 | | 2 3 | 2 1 | 47 | | 0.206119 | | 3 2 | 1 1 | 31 | | -0.631168 | | 3 2 | 2 1 | 32 | | -0.206119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.085434 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085434 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.085434 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.085434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188847 Printed all double excitations greater than 0.065854 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372442 10.134657 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.372442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.372441 10.134635 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.151549691950891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.9116 % Double Excitation Contribution : 44.0884 % ||T1||/||T2|| : 1.1261 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 | 46 | | 0.488713 | | 2 3 | 2 1 | 47 | | 0.160500 | | 3 2 | 1 1 | 31 | | 0.488713 | | 3 2 | 2 1 | 32 | | 0.160500 | | 4 1 | 1 5 | 25 | | -0.153016 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.527155 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.206183 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.206183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.149548 Printed all double excitations greater than 0.132798 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.429800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3609855473 9.8229164210 2 0.3783000600 10.2940682784 3 0.4000527833 10.8859899906 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.163005152825491 @@ 4 2 -124.145690640127185 @@ 4 3 -124.123937916794972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7748 % Double Excitation Contribution (+/-): 1.6103 % / 35.6149 % ||T1||/||T2|| : 1.2986 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 | 46 | | 0.529819 | | 2 3 | 2 1 | 47 | | 0.172973 | | 3 2 | 1 1 | 31 | | -0.529819 | | 3 2 | 2 1 | 32 | | -0.172973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.492340 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.201918 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.201918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.158461 Printed all double excitations greater than 0.122025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3760 % Double Excitation Contribution (+/-): 0.8890 % / 2.7350 % ||T1||/||T2|| : 5.1569 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 | 46 | | 0.653852 | | 2 3 | 2 1 | 47 | | 0.213380 | | 3 2 | 1 1 | 31 | | 0.653852 | | 3 2 | 2 1 | 32 | | 0.213380 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043132 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1618 % Double Excitation Contribution (+/-): 1.0870 % / 13.7512 % ||T1||/||T2|| : 2.3957 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 | 46 | | 0.616860 | | 2 3 | 2 1 | 47 | | 0.199912 | | 3 2 | 1 1 | 31 | | -0.616860 | | 3 2 | 2 1 | 32 | | -0.199912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.276670 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.112079 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.112079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.184566 Printed all double excitations greater than 0.077041 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361336 9.832457 2 0.378388 10.296468 3 0.400306 10.892885 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361334 9.832400 2 0.378390 10.296509 3 0.400306 10.892872 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.123685023666667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2479 % Double Excitation Contribution (+/-): 1.5908 % / 35.1613 % ||T1||/||T2|| : 1.3118 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 | 46 | | 0.531823 | | 2 3 | 2 1 | 47 | | 0.173582 | | 3 2 | 1 1 | 31 | | -0.531823 | | 3 2 | 2 1 | 32 | | -0.173582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.489037 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.200635 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.200635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.159057 Printed all double excitations greater than 0.121247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4014 % Double Excitation Contribution (+/-): 0.8837 % / 2.7148 % ||T1||/||T2|| : 5.1758 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 | 46 | | 0.653964 | | 2 3 | 2 1 | 47 | | 0.213329 | | 3 2 | 1 1 | 31 | | 0.653964 | | 3 2 | 2 1 | 32 | | 0.213329 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042843 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196368 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0191 % Double Excitation Contribution (+/-): 1.0825 % / 13.8984 % ||T1||/||T2|| : 2.3823 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 | 46 | | 0.616376 | | 2 3 | 2 1 | 47 | | 0.199628 | | 3 2 | 1 1 | 31 | | -0.616376 | | 3 2 | 2 1 | 32 | | -0.199628 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.278970 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.113056 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.113056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.184412 Printed all double excitations greater than 0.077410 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.378390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361586 9.839248 2 0.378448 10.298107 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.145542228467235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5873 % Double Excitation Contribution (+/-): 1.5763 % / 34.8365 % ||T1||/||T2|| : 1.3215 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 | 46 | | 0.533263 | | 2 3 | 2 1 | 47 | | 0.173991 | | 3 2 | 1 1 | 31 | | -0.533263 | | 3 2 | 2 1 | 32 | | -0.173991 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.486657 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.199711 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.199711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.159483 Printed all double excitations greater than 0.120686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4189 % Double Excitation Contribution (+/-): 0.8801 % / 2.7009 % ||T1||/||T2|| : 5.1889 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 | 46 | | 0.654040 | | 2 3 | 2 1 | 47 | | 0.213300 | | 3 2 | 1 1 | 31 | | 0.654040 | | 3 2 | 2 1 | 32 | | 0.213300 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042643 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037847 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361773 9.844333 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361772 9.844330 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.162218233305722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8427 % Double Excitation Contribution (+/-): 1.5654 % / 34.5918 % ||T1||/||T2|| : 1.3288 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 | 46 | | 0.534346 | | 2 3 | 2 1 | 47 | | 0.174298 | | 3 2 | 1 1 | 31 | | -0.534346 | | 3 2 | 2 1 | 32 | | -0.174298 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.484857 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.199013 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.199013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.159803 Printed all double excitations greater than 0.120262 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1435500202 Total MP2 energy: -124.4982551150 Total CC2 energy: -124.5049745622 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3585928 | 9.75781 | 78702.033 | 96.52 | | ^1A1 | 2 | 0.3821598 | 10.39910 | 83874.376 | 93.76 | | ^1A1 | 3 | 0.4112903 | 11.19178 | 90267.796 | 94.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3127765 | 8.51108 | 68646.515 | 99.39 | | ^3A1 | 2 | 0.3606249 | 9.81310 | 79148.019 | 98.09 | | ^3A1 | 3 | 0.3699324 | 10.06637 | 81190.772 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2311905 | 6.29101 | 50740.450 | 97.02 | | ^1B1 | 2 | 0.4448466 | 12.10489 | 97632.545 | 96.54 | | ^1B1 | 3 | 0.4964911 | 13.51021 | 108967.211 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1199337 | 3.26356 | 26322.397 | 99.68 | | ^3B1 | 2 | 0.4293912 | 11.68433 | 94240.480 | 99.36 | | ^3B1 | 3 | 0.4683217 | 12.74368 | 102784.733 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2311905 | 6.29101 | 50740.450 | 97.02 | | ^1B2 | 2 | 0.4448466 | 12.10489 | 97632.545 | 96.54 | | ^1B2 | 3 | 0.4964911 | 13.51021 | 108967.211 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1199337 | 3.26356 | 26322.397 | 99.68 | | ^3B2 | 2 | 0.4293912 | 11.68433 | 94240.480 | 99.36 | | ^3B2 | 3 | 0.4683217 | 12.74368 | 102784.733 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3821597 | 10.39909 | 83874.349 | 92.39 | | ^1A2 | 2 | 0.3825518 | 10.40976 | 83960.413 | 93.00 | | ^1A2 | 3 | 0.6384672 | 17.37358 | 140127.354 | 92.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3732444 | 10.15650 | 81917.677 | 97.71 | | ^3A2 | 2 | 0.3818854 | 10.39163 | 83814.160 | 97.47 | | ^3A2 | 3 | 0.6278545 | 17.08479 | 137798.135 | 99.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1463817128 2 ^1A1 -124.1228147840 3 ^1A1 -124.0936842190 1 ^3A1 -124.1921980208 2 ^3A1 -124.1443496514 3 ^3A1 -124.1350421842 1 ^1B1 -124.2737840587 2 ^1B1 -124.0601279534 3 ^1B1 -124.0084834149 1 ^3B1 -124.3850408944 2 ^3B1 -124.0755833349 3 ^3B1 -124.0366528533 1 ^1B2 -124.2737840587 2 ^1B2 -124.0601279534 3 ^1B2 -124.0084834149 1 ^3B2 -124.3850408944 2 ^3B2 -124.0755833349 3 ^3B2 -124.0366528533 1 ^1A2 -124.1228149036 2 ^1A2 -124.1224227685 3 ^1A2 -123.8665073556 1 ^3A2 -124.1317301614 2 ^3A2 -124.1230891461 3 ^3A2 -123.8771200565 Total SCF energy: -124.1435500202 Total RSTAR energy: -124.5049745622 Total CCSD energy: -124.5104143489 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3643329 | 9.91400 | 79961.828 | 95.09 | | ^1A1 | 2 | 0.3860365 | 10.50459 | 84725.209 | 82.68 | | ^1A1 | 3 | 0.4108409 | 11.17955 | 90169.157 | 88.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3194650 | 8.69308 | 70114.457 | 99.02 | | ^3A1 | 2 | 0.3691598 | 10.04535 | 81021.201 | 98.12 | | ^3A1 | 3 | 0.3775708 | 10.27422 | 82867.206 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2320071 | 6.31324 | 50919.682 | 94.70 | | ^1B1 | 2 | 0.4422845 | 12.03517 | 97070.227 | 90.42 | | ^1B1 | 3 | 0.5060148 | 13.76936 | 111057.401 | 90.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1266653 | 3.44674 | 27799.824 | 99.49 | | ^3B1 | 2 | 0.4348044 | 11.83163 | 95428.532 | 98.88 | | ^3B1 | 3 | 0.4772839 | 12.98756 | 104751.712 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2320071 | 6.31324 | 50919.682 | 94.70 | | ^1B2 | 2 | 0.4422845 | 12.03517 | 97070.227 | 90.42 | | ^1B2 | 3 | 0.5060148 | 13.76936 | 111057.401 | 90.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1266653 | 3.44674 | 27799.824 | 99.49 | | ^3B2 | 2 | 0.4348044 | 11.83163 | 95428.532 | 98.88 | | ^3B2 | 3 | 0.4772839 | 12.98756 | 104751.712 | 97.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3860366 | 10.50459 | 84725.231 | 76.81 | | ^1A2 | 2 | 0.3958761 | 10.77234 | 86884.758 | 93.41 | | ^1A2 | 3 | 0.4409466 | 11.99877 | 96776.587 | 24.44 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3820591 | 10.39636 | 83852.287 | 89.32 | | ^3A2 | 2 | 0.3842577 | 10.45618 | 84334.813 | 97.84 | | ^3A2 | 3 | 0.4298004 | 11.69546 | 94330.290 | 57.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1460814480 2 ^1A1 -124.1243778901 3 ^1A1 -124.0995734383 1 ^3A1 -124.1909493722 2 ^3A1 -124.1412545917 3 ^3A1 -124.1328435748 1 ^1B1 -124.2784072024 2 ^1B1 -124.0681298472 3 ^1B1 -124.0043995928 1 ^3B1 -124.3837490299 2 ^3B1 -124.0756099622 3 ^3B1 -124.0331304265 1 ^1B2 -124.2784072024 2 ^1B2 -124.0681298472 3 ^1B2 -124.0043995928 1 ^3B2 -124.3837490299 2 ^3B2 -124.0756099622 3 ^3B2 -124.0331304265 1 ^1A2 -124.1243777875 2 ^1A2 -124.1145382591 3 ^1A2 -124.0694677705 1 ^3A2 -124.1283552158 2 ^3A2 -124.1261566616 3 ^3A2 -124.0806139193 Total SCF energy: -124.1435500202 Total RSTAR energy: -124.5104143489 Total CC3 energy: -124.5239907001 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3558984 | 9.68449 | 78110.663 | 93.51 | | ^1A1 | 2 | 0.3724413 | 10.13464 | 81741.422 | 65.85 | | ^1A1 | 3 | 0.4020793 | 10.94113 | 88246.202 | 80.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3130982 | 8.51984 | 68717.121 | 98.70 | | ^3A1 | 2 | 0.3651252 | 9.93556 | 80135.712 | 96.99 | | ^3A1 | 3 | 0.3749136 | 10.20192 | 82284.026 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2301238 | 6.26199 | 50506.339 | 93.93 | | ^1B1 | 2 | 0.4363432 | 11.87350 | 95766.256 | 87.44 | | ^1B1 | 3 | 0.4906993 | 13.35261 | 107696.053 | 77.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1275314 | 3.47030 | 27989.897 | 99.37 | | ^3B1 | 2 | 0.4303025 | 11.70913 | 94440.476 | 98.50 | | ^3B1 | 3 | 0.4639785 | 12.62550 | 101831.513 | 90.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2301238 | 6.26199 | 50506.339 | 93.93 | | ^1B2 | 2 | 0.4363432 | 11.87350 | 95766.256 | 87.44 | | ^1B2 | 3 | 0.4906993 | 13.35261 | 107696.053 | 77.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1275314 | 3.47030 | 27989.897 | 99.37 | | ^3B2 | 2 | 0.4303025 | 11.70913 | 94440.476 | 98.50 | | ^3B2 | 3 | 0.4639785 | 12.62550 | 101831.513 | 90.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3724410 | 10.13464 | 81741.352 | 55.91 | | ^1A2 | 2 | 0.3880795 | 10.56018 | 85173.608 | 89.16 | | ^1A2 | 3 | 0.4116184 | 11.20071 | 90339.798 | 39.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3617725 | 9.84433 | 79399.878 | 63.84 | | ^3A2 | 2 | 0.3784485 | 10.29811 | 83059.838 | 96.42 | | ^3A2 | 3 | 0.4003057 | 10.89287 | 87856.940 | 85.02 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1680923279 2 ^1A1 -124.1515493751 3 ^1A1 -124.1219114161 1 ^3A1 -124.2108924562 2 ^3A1 -124.1588655262 3 ^3A1 -124.1490770874 1 ^1B1 -124.2938668865 2 ^1B1 -124.0876475272 3 ^1B1 -124.0332913726 1 ^3B1 -124.3964593444 2 ^3B1 -124.0936882270 3 ^3B1 -124.0600121855 1 ^1B2 -124.2938668865 2 ^1B2 -124.0876475272 3 ^1B2 -124.0332913726 1 ^3B2 -124.3964593444 2 ^3B2 -124.0936882270 3 ^3B2 -124.0600121855 1 ^1A2 -124.1515496920 2 ^1A2 -124.1359111846 3 ^1A2 -124.1123722883 1 ^3A2 -124.1622182333 2 ^3A2 -124.1455422285 3 ^3A2 -124.1236850237 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 29462.359 2992.868 Date and time (Linux) : Wed Oct 9 16:32:31 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 11 minutes 4 seconds Total wall time used in DALTON: 49 minutes 53 seconds Date and time (Linux) : Wed Oct 9 16:32:31 2019 Host name : nazare076.cluster