************************************************************************ *************** 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 16:53:39 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.88999975 Isotope 1 3 : 0.00000000 0.00000000 -2.41000025 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4100002545 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8899997455 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.625114 0.000000 1.000000 0.000000 IC 15.625114 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32344.02 MHz ( 1.078880 cm-1) @ Nuclear repulsion energy : 8.181818181818 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li 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 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li 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 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li 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 Li dxy 15 66 Li dxy 21 67 Li 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 0.77999695 1.98255436 6.61308951 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 1.07 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.17 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 -26.383035 -2.487036 -1.599758 -0.727102 -0.183095 -0.109174 Huckel EWMO eigenvalues for symmetry : 2 -0.734714 -0.125286 Huckel EWMO eigenvalues for symmetry : 3 -0.734714 -0.125286 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:53:40 2019 Host name : nazare070.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 12 @ 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 6 | 4 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 12 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 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.868433617 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975416 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.945786113 9.58D-01 -7.74D-02 4 1 1 0 Virial theorem: -V/T = 2.017281 @ MULPOP Li 0.58; F -0.58; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.972373093 1.01D-01 -2.66D-02 4 1 1 0 Virial theorem: -V/T = 2.002860 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.973137675 2.17D-02 -7.65D-04 4 1 1 0 Virial theorem: -V/T = 2.001224 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.973192600 3.66D-03 -5.49D-05 4 1 1 0 Virial theorem: -V/T = 2.001402 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.973195626 7.05D-04 -3.03D-06 4 1 1 0 Virial theorem: -V/T = 2.001415 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.973195715 1.40D-04 -8.91D-08 4 1 1 0 Virial theorem: -V/T = 2.001415 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.973195718 3.49D-05 -2.73D-09 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.973195718 4.97D-06 -2.25D-10 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.973195718 1.05D-06 -6.59D-12 4 1 1 0 Virial theorem: -V/T = 2.001416 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 11 -106.973195718 3.33D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.973195718025 3.33D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.09832944 -2.46077220 -1.35505869 -0.47340964 -0.00996246 0.06277510 0.10078787 0.18042982 0.22365860 0.31591017 0.37016642 0.50505093 0.71148643 0.74310155 0.76860710 0.91829834 1.02737510 1.29888616 1.35932695 1.89173496 2.50025714 2.90538367 3.97575279 4.46994219 2 B1 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243 0.71320233 0.74498791 0.89165991 0.94423533 1.23511744 2.71578324 4.30528042 7.57483013 7.57773169 9.16836704 9.38472848 3 B2 -0.45411095 0.03562597 0.12337843 0.27139851 0.36461243 0.71320233 0.74498791 0.89165991 0.94423533 1.23511744 2.71578324 4.30528042 7.57483013 7.57773169 9.16836704 9.38472848 4 A2 0.22365860 0.71148643 0.76860710 2.50025714 7.57912946 9.08680033 E(LUMO) : -0.00996246 au (symmetry 1) - E(HOMO) : -0.45411095 au (symmetry 2) ------------------------------------------ gap : 0.44414849 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.590 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.973195718025 @ Nuclear repulsion: 8.181818181818 @ Electronic energy: -115.155013899843 @ Final gradient norm: 0.000000332947 Date and time (Linux) : Wed Oct 9 16:53:40 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0001 0.9993 -0.0211 0.0031 0.0261 -0.0043 -0.0666 2 Li :s -0.0003 0.0030 0.1183 -0.4562 -0.3451 -0.3888 -0.8785 3 Li :s 0.0013 -0.0081 -0.0119 0.0544 0.4123 0.0019 -1.2840 4 Li :s 0.0001 -0.0002 -0.0582 0.2588 -0.9627 0.0158 2.8768 5 Li :pz 0.0035 -0.1006 0.1264 -0.4774 0.3104 -0.0680 0.3768 6 Li :pz -0.0018 0.0526 -0.0528 0.2569 -0.0022 0.9167 0.3914 7 Li :pz -0.0013 0.0389 -0.0500 0.1989 0.2573 -1.3135 -0.3672 8 Li :dxx -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695 9 Li :dyy -0.0001 0.0016 -0.0066 0.0191 -0.0202 0.0178 0.0695 10 Li :dzz 0.0006 -0.0078 0.0040 -0.0073 -0.0195 -0.0201 0.0743 11 Li :dxx -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084 12 Li :dyy -0.0001 -0.0001 -0.0053 0.0064 0.0613 -0.0739 -0.2084 13 Li :dzz 0.0001 0.0009 -0.0010 0.0372 0.0224 0.0914 -0.4363 14 Li :fxxz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032 15 Li :fyyz -0.0000 0.0025 -0.0028 0.0044 0.0028 -0.0307 -0.0032 16 Li :fzzz 0.0003 -0.0004 0.0008 0.0031 0.0003 -0.0256 -0.0200 17 F :s 0.9947 -0.0007 -0.0095 0.0034 0.0003 0.0002 -0.0013 18 F :s -0.0183 0.0099 0.9382 0.0713 0.0230 0.0577 -0.0343 19 F :s 0.0068 -0.0032 0.0005 -0.0020 -0.0012 0.0155 -0.0195 20 F :s -0.0023 0.0296 0.0240 0.0269 0.0202 -0.0663 0.1556 21 F :pz -0.0006 -0.0067 -0.0149 0.9075 -0.0360 -0.0044 -0.0335 22 F :pz -0.0002 -0.0015 -0.0139 -0.0062 0.0014 -0.0052 0.0254 23 F :pz 0.0013 -0.0102 0.0023 0.0517 -0.0088 -0.0165 -0.0216 27 F :dxx 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135 28 F :dyy 0.0029 -0.0030 0.0002 0.0009 -0.0014 0.0107 -0.0135 29 F :dzz 0.0029 -0.0011 0.0035 -0.0089 -0.0003 0.0114 -0.0166 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0571 -0.0000 -0.0299 0.1442 0.1089 0.0000 0.0404 2 Li :s 0.7554 -0.0000 0.3170 -0.0681 -0.4091 0.0000 0.4458 3 Li :s 0.6066 0.0000 0.0133 0.5816 -0.2398 -0.0000 -0.5256 4 Li :s -1.5294 -0.0000 0.0211 -1.8193 -0.8152 -0.0000 0.0170 5 Li :pz -0.7112 -0.0000 -1.5112 2.1481 -3.1789 -0.0000 -1.1527 6 Li :pz 1.8482 0.0000 2.7589 -1.6882 3.0621 0.0000 0.2414 7 Li :pz -0.5430 0.0000 -0.0700 -0.6281 0.7941 0.0000 0.5691 8 Li :dxx -0.0646 0.1162 0.1249 -0.1420 -0.3032 -0.6185 -0.0904 9 Li :dyy -0.0646 -0.1162 0.1249 -0.1420 -0.3032 0.6185 -0.0904 10 Li :dzz -0.0525 -0.0000 -0.1614 -0.3851 -0.0522 -0.0000 -0.1280 11 Li :dxx 0.3625 -0.5784 -0.3507 0.4623 0.5798 0.4023 0.1030 12 Li :dyy 0.3625 0.5784 -0.3507 0.4623 0.5798 -0.4023 0.1030 13 Li :dzz -0.2100 0.0000 0.6213 0.9336 0.2231 -0.0000 -0.4611 14 Li :fxxz -0.0755 0.0261 -0.0791 0.1001 -0.1360 0.2678 0.4215 15 Li :fyyz -0.0755 -0.0261 -0.0791 0.1001 -0.1360 -0.2678 0.4215 16 Li :fzzz -0.0916 -0.0000 -0.1406 0.0796 -0.2401 -0.0000 -0.4086 17 F :s -0.0015 -0.0000 -0.0167 -0.0078 -0.0086 -0.0000 -0.0515 18 F :s -0.0760 -0.0000 -0.2387 -0.1460 0.0992 -0.0000 -0.1544 19 F :s -0.0229 -0.0000 0.1197 0.0609 -0.0391 -0.0000 -0.1073 20 F :s 0.2099 0.0000 -0.7646 -0.5010 0.7687 0.0000 2.1736 21 F :pz 0.1251 0.0000 -0.0761 0.0471 -0.2964 -0.0000 0.2395 22 F :pz 0.0194 0.0000 0.0879 -0.0073 0.1392 0.0000 0.1014 23 F :pz -0.0407 -0.0000 -0.2773 -0.0941 -0.4334 -0.0000 -0.5894 24 F :dxx -0.0024 -0.0005 0.0130 0.0072 -0.0024 0.0012 -0.0043 25 F :dyy -0.0024 0.0005 0.0130 0.0072 -0.0024 -0.0012 -0.0043 26 F :dzz -0.0014 0.0000 0.0113 0.0039 -0.0024 0.0000 -0.0051 27 F :dxx -0.0135 -0.0021 0.0889 0.0420 -0.0289 -0.0013 -0.0957 28 F :dyy -0.0135 0.0021 0.0889 0.0420 -0.0289 0.0013 -0.0957 29 F :dzz -0.0226 -0.0000 0.0921 0.0566 -0.0442 -0.0000 -0.0855 30 F :fxxz -0.0020 0.0002 -0.0064 0.0011 -0.0108 0.0004 -0.0072 31 F :fyyz -0.0020 -0.0002 -0.0064 0.0011 -0.0108 -0.0004 -0.0072 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 -0.0000 2 Li :px 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000 3 Li :px 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000 4 Li :dxz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000 5 Li :dxz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 0.0000 6 Li :fxxx 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041 7 Li :fxyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124 8 Li :fxzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000 9 F :px -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000 10 F :px 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000 11 F :px -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000 13 F :dxz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 0.0000 14 F :fxxx -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001 15 F :fxyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003 16 F :fxzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000 Orbital 8 9 10 11 1 Li :px -2.7340 5.1597 -0.4887 0.7132 2 Li :px 0.8335 -1.3487 -0.0016 -0.4544 3 Li :px 1.2200 -2.3671 0.2475 -0.2477 4 Li :dxz -0.8157 -0.3998 -0.3183 0.5448 5 Li :dxz 0.1909 0.0314 -0.4587 -0.0605 6 Li :fxxx 0.3003 -0.3381 0.0501 -0.0328 7 Li :fxyy 0.3003 -0.3381 0.0501 -0.0328 8 Li :fxzz -0.4748 -0.7242 -0.3973 0.3065 9 F :px 0.2629 0.1347 -0.2216 0.2169 10 F :px 0.0650 0.0116 -1.5168 -0.0978 11 F :px 0.4356 0.3387 2.1853 -0.7264 12 F :dxz 0.0149 0.0088 0.0066 -0.0057 13 F :dxz -0.0160 -0.0244 0.0457 1.0881 14 F :fxxx -0.0059 -0.0020 0.1033 0.0125 15 F :fxyy -0.0059 -0.0020 0.1033 0.0125 16 F :fxzz -0.0047 0.0001 0.1035 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1919 -0.3107 0.2985 0.2004 3.7134 -0.3048 0.0000 2 Li :py 0.0434 0.4699 1.5560 0.5172 -4.0649 0.3079 0.0000 3 Li :py 0.0761 -1.0289 -1.2267 -0.3061 -0.6724 0.0762 -0.0000 4 Li :dyz -0.0152 -0.0236 0.0223 -0.2445 -0.1607 -1.1860 0.0000 5 Li :dyz -0.0431 0.1560 -0.3254 1.1949 0.1314 0.8314 -0.0000 6 Li :fxxy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 -0.6124 7 Li :fyyy 0.0026 -0.0170 -0.0538 -0.0125 0.1940 -0.1028 0.2041 8 Li :fyzz -0.0085 -0.0121 -0.0552 -0.0504 0.1882 0.3704 -0.0000 9 F :py -0.9175 0.0703 -0.0952 -0.2833 -0.0664 0.0149 0.0000 10 F :py 0.0117 0.0049 0.0072 0.1664 -0.0036 -0.0171 -0.0000 11 F :py -0.0601 0.0007 -0.0118 -0.2403 -0.0312 -0.1211 -0.0000 13 F :dyz 0.0090 -0.0006 -0.0033 -0.0090 -0.0073 0.0295 -0.0000 14 F :fxxy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 -0.0003 15 F :fyyy -0.0010 -0.0003 -0.0006 -0.0125 0.0001 0.0018 0.0001 16 F :fyzz -0.0018 -0.0003 -0.0006 -0.0121 0.0010 0.0013 -0.0000 Orbital 8 9 10 11 1 Li :py -2.7340 5.1597 -0.4887 0.7132 2 Li :py 0.8335 -1.3487 -0.0016 -0.4544 3 Li :py 1.2200 -2.3671 0.2475 -0.2477 4 Li :dyz -0.8157 -0.3998 -0.3183 0.5448 5 Li :dyz 0.1909 0.0314 -0.4587 -0.0605 6 Li :fxxy 0.3003 -0.3381 0.0501 -0.0328 7 Li :fyyy 0.3003 -0.3381 0.0501 -0.0328 8 Li :fyzz -0.4748 -0.7242 -0.3973 0.3065 9 F :py 0.2629 0.1347 -0.2216 0.2169 10 F :py 0.0650 0.0116 -1.5168 -0.0978 11 F :py 0.4356 0.3387 2.1853 -0.7264 12 F :dyz 0.0149 0.0088 0.0066 -0.0057 13 F :dyz -0.0160 -0.0244 0.0457 1.0881 14 F :fxxy -0.0059 -0.0020 0.1033 0.0125 15 F :fyyy -0.0059 -0.0020 0.1033 0.0125 16 F :fyzz -0.0047 0.0001 0.1035 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2323 -1.2371 0.7698 -0.0855 0.0300 0.0279 2 Li :dxy 1.1569 0.8046 -0.4404 -0.0048 -0.0155 0.0048 3 Li :fxyz -0.0522 0.5356 0.8397 -0.1943 0.0322 0.0676 4 F :dxy 0.0009 0.0023 0.0056 -0.0119 -0.0170 1.1622 5 F :dxy 0.0041 -0.0026 0.0179 1.0244 0.0025 -0.5923 6 F :fxyz -0.0005 0.0009 -0.0001 -0.0010 1.0006 0.0176 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:53:40 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2868847950901880 Iter. 1: Coupled cluster CC2 energy : -107.2866638825764056 Iter. 2: Coupled cluster CC2 energy : -107.2904333623011155 Iter. 3: Coupled cluster CC2 energy : -107.2919895931623699 Iter. 4: Coupled cluster CC2 energy : -107.2919187710486426 Iter. 5: Coupled cluster CC2 energy : -107.2918844822043951 Iter. 6: Coupled cluster CC2 energy : -107.2919433559091118 Iter. 7: Coupled cluster CC2 energy : -107.2919525759970156 Iter. 8: Coupled cluster CC2 energy : -107.2919497128325190 Iter. 9: Coupled cluster CC2 energy : -107.2919497023994069 Iter. 10: Coupled cluster CC2 energy : -107.2919493895767005 Iter. 11: Coupled cluster CC2 energy : -107.2919492478550012 Iter. 12: Coupled cluster CC2 energy : -107.2919492478733474 CC2 energy converged to within 0.10D-07 is -107.291949247873 Final 2-norm of the CC vector function: 4.81325846D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total MP2 energy: -107.2868847951 Total CC2 energy: -107.2919492479 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1948406787 5.3018845685 2 0.2421603082 6.5895171880 3 0.2461915380 6.6992125286 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.097108569150194 @@ 1 2 -107.049788939628954 @@ 1 3 -107.045757709914497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3602 % Double Excitation Contribution : 8.6398 % ||T1||/||T2|| : 3.2518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.878762 | | 1 1 | 2 4 | 86 | | 0.302687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.077640 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.076807 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068388 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.059628 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.091588 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.062759 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.059628 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.091588 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.062759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.191165 Printed all double excitations greater than 0.058787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution : 8.2686 % ||T1||/||T2|| : 3.3308 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 | 113 | | -0.600221 | | 2 2 | 2 1 | 114 | | 0.287958 | | 3 3 | 1 1 | 128 | | 0.600221 | | 3 3 | 2 1 | 129 | | -0.287958 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064473 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.076371 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.059472 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.059472 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064473 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4221 % Double Excitation Contribution : 9.5779 % ||T1||/||T2|| : 3.0726 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 | 113 | | 0.613337 | | 2 2 | 2 1 | 114 | | -0.260844 | | 3 3 | 1 1 | 128 | | 0.613337 | | 3 3 | 2 1 | 129 | | -0.260844 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064410 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076684 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.078563 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.065834 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.065834 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064410 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.190181 Printed all double excitations greater than 0.061897 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935855873 5.2677317949 2 0.2384709179 6.4891237687 3 0.2414053341 6.5689732967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.098363660523475 @@ 1 2 -107.053478330016858 @@ 1 3 -107.050543913768351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6574 % Double Excitation Contribution (+/-): 1.2117 % / 2.1309 % ||T1||/||T2|| : 5.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.895308 | | 1 1 | 2 4 | 86 | | 0.319387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.038272 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042782 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.046549 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042782 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.046549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196629 Printed all double excitations greater than 0.036565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1013 % Double Excitation Contribution (+/-): 1.2039 % / 1.6949 % ||T1||/||T2|| : 5.7877 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 | 113 | | 0.603383 | | 2 2 | 2 1 | 114 | | -0.307233 | | 3 3 | 1 1 | 128 | | 0.603383 | | 3 3 | 2 1 | 129 | | -0.307233 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197080 Printed all double excitations greater than 0.034051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution (+/-): 0.9121 % / 2.1314 % ||T1||/||T2|| : 5.6442 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 | 113 | | 0.612981 | | 2 2 | 2 1 | 114 | | -0.299034 | | 3 3 | 1 1 | 128 | | -0.612981 | | 3 3 | 2 1 | 129 | | 0.299034 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791175869 4.8740374767 2 0.2584752828 7.0334702302 3 0.2635352179 7.1711580679 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.112831660944963 @@ 2 2 -107.033473965031675 @@ 2 3 -107.028414029945836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1065 % Double Excitation Contribution : 8.8935 % ||T1||/||T2|| : 3.2007 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 | 61 | | 0.875762 | | 1 2 | 2 1 | 62 | | 0.306396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.064097 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.066501 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.060299 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091024 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.062630 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.060750 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.066510 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071772 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104585 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5643 % Double Excitation Contribution : 8.4357 % ||T1||/||T2|| : 3.2946 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 | | 0.842926 | | 2 1 | 2 4 | 47 | | -0.417138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.065599 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.090029 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060965 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088199 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060886 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.069811 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.069923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6416 % Double Excitation Contribution : 8.3584 % ||T1||/||T2|| : 3.3112 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 | 61 | | -0.248609 | | 1 2 | 2 1 | 62 | | 0.775317 | | 1 2 | 3 1 | 63 | | -0.429023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094696 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065804 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079874 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.058042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057822 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787610235 4.8643348930 2 0.2576906197 7.0121184602 3 0.2609382275 7.1004903626 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.113188224344412 @@ 2 2 -107.034258628166100 @@ 2 3 -107.031011020408542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7067 % Double Excitation Contribution (+/-): 1.0589 % / 2.2344 % ||T1||/||T2|| : 5.4189 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 | 61 | | 0.896825 | | 1 2 | 2 1 | 62 | | 0.324393 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042891 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046554 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052746 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.036503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8382 % Double Excitation Contribution (+/-): 1.0545 % / 2.1073 % ||T1||/||T2|| : 5.5342 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 | | 0.852763 | | 2 1 | 2 4 | 47 | | -0.430946 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039684 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044877 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040984 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8940 % Double Excitation Contribution (+/-): 1.0073 % / 2.0986 % ||T1||/||T2|| : 5.5854 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 | 61 | | -0.265855 | | 1 2 | 2 1 | 62 | | 0.773549 | | 1 2 | 3 1 | 63 | | -0.438985 | | 1 2 | 4 1 | 64 | | -0.197225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043664 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1791175869 4.8740374767 2 0.2584752828 7.0334702302 3 0.2635352179 7.1711580679 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.112831660944963 @@ 3 2 -107.033473965031675 @@ 3 3 -107.028414029945836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1065 % Double Excitation Contribution : 8.8935 % ||T1||/||T2|| : 3.2007 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 | 67 | | 0.875762 | | 1 3 | 2 1 | 68 | | 0.306396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.064097 | | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.066510 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071772 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104585 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071283 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.066501 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.060750 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.060299 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091024 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.062630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.190899 Printed all double excitations greater than 0.059644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5643 % Double Excitation Contribution : 8.4357 % ||T1||/||T2|| : 3.2946 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 | | 0.842926 | | 3 1 | 2 4 | 47 | | -0.417138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.065599 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088199 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.060886 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.090029 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.060965 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.069811 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.069923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6416 % Double Excitation Contribution : 8.3584 % ||T1||/||T2|| : 3.3112 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 | 67 | | -0.248609 | | 1 3 | 2 1 | 68 | | 0.775317 | | 1 3 | 3 1 | 69 | | -0.429023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079874 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.058042 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094696 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.191459 Printed all double excitations greater than 0.057822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1787610235 4.8643348930 2 0.2576906197 7.0121184602 3 0.2609382275 7.1004903626 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.113188224344427 @@ 3 2 -107.034258628166114 @@ 3 3 -107.031011020408542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7067 % Double Excitation Contribution (+/-): 1.0589 % / 2.2344 % ||T1||/||T2|| : 5.4189 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 | 67 | | 0.896825 | | 1 3 | 2 1 | 68 | | 0.324393 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052746 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.036503 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046554 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8382 % Double Excitation Contribution (+/-): 1.0545 % / 2.1073 % ||T1||/||T2|| : 5.5342 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 | | 0.852763 | | 3 1 | 2 4 | 47 | | -0.430946 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044526 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039684 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044877 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8940 % Double Excitation Contribution (+/-): 1.0073 % / 2.0986 % ||T1||/||T2|| : 5.5854 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 | 67 | | -0.265855 | | 1 3 | 2 1 | 68 | | 0.773549 | | 1 3 | 3 1 | 69 | | -0.438985 | | 1 3 | 4 1 | 70 | | -0.197225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039635 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421598965 6.5895059830 2 0.2434632402 6.6249717703 3 0.3177752155 8.6471034824 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.049789351405920 @@ 4 2 -107.048486007665275 @@ 4 3 -106.974174032333877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2520 % Double Excitation Contribution : 8.7480 % ||T1||/||T2|| : 3.2297 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 | 40 | | 0.598750 | | 2 3 | 2 1 | 41 | | -0.287259 | | 3 2 | 1 1 | 25 | | 0.598548 | | 3 2 | 2 1 | 26 | | -0.287158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071724 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063739 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063759 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5492 % Double Excitation Contribution : 8.4508 % ||T1||/||T2|| : 3.2914 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 | 40 | | -0.601240 | | 2 3 | 2 1 | 41 | | 0.284856 | | 3 2 | 1 1 | 25 | | 0.601483 | | 3 2 | 2 1 | 26 | | -0.284969 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071429 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063882 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.063854 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0500 % Double Excitation Contribution : 8.9500 % ||T1||/||T2|| : 3.1895 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 | 40 | | 0.297228 | | 2 3 | 2 1 | 41 | | 0.588486 | | 3 2 | 1 1 | 25 | | 0.297388 | | 3 2 | 2 1 | 26 | | 0.588797 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.061679 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.061645 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069428 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190840 Printed all double excitations greater than 0.059833 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2414071971 6.5690239910 2 0.2432143543 6.6181992391 3 0.3175539040 8.6410812896 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.050542050786760 @@ 4 2 -107.048734893614466 @@ 4 3 -106.974395343857196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9565 % Double Excitation Contribution (+/-): 0.9120 % / 2.1314 % ||T1||/||T2|| : 5.6442 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 | 40 | | 0.613046 | | 2 3 | 2 1 | 41 | | -0.299051 | | 3 2 | 1 1 | 25 | | 0.612938 | | 3 2 | 2 1 | 26 | | -0.298998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036130 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.034891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8188 % Double Excitation Contribution (+/-): 0.9395 % / 2.2417 % ||T1||/||T2|| : 5.5168 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 | 40 | | -0.618138 | | 2 3 | 2 1 | 41 | | 0.293019 | | 3 2 | 1 1 | 25 | | 0.618315 | | 3 2 | 2 1 | 26 | | -0.293099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036956 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5844 % Double Excitation Contribution (+/-): 1.1007 % / 2.3150 % ||T1||/||T2|| : 5.3176 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 | 40 | | 0.311493 | | 2 3 | 2 1 | 41 | | 0.602382 | | 3 2 | 1 1 | 25 | | 0.311412 | | 3 2 | 2 1 | 26 | | 0.602202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012070 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013780 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020928 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008284 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014273 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008905 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011693 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.009226 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010489 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019217 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021500 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020446 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022257 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019835 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018582 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027575 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031140 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009016 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013399 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014250 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020285 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021552 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.011517 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.011893 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010389 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010853 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008261 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008855 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.010901 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011737 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008285 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014275 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007589 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008610 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027350 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019844 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018587 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031147 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009018 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014255 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021559 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010604 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027339 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012019 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.018112 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018491 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011639 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012711 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.014707 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015669 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007919 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.019434 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.020813 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010603 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012022 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018499 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008907 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011697 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.022116 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020834 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035129 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009988 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016225 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024518 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011513 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.011889 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010386 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010850 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008260 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008854 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010899 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011735 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007586 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008607 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.022106 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020827 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035121 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009985 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016219 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024510 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012713 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012069 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013782 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020937 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009231 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010496 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019222 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021504 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020452 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022264 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.014712 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015674 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007922 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.019441 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.020820 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.018119 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027582 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013403 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011640 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.007393 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2919492478733474 Iter. 1: Coupled cluster CCSD energy : -107.2801151420536883 Iter. 2: Coupled cluster CCSD energy : -107.2836708657847424 Iter. 3: Coupled cluster CCSD energy : -107.2859204670917137 Iter. 4: Coupled cluster CCSD energy : -107.2856999914145177 Iter. 5: Coupled cluster CCSD energy : -107.2855835762417342 Iter. 6: Coupled cluster CCSD energy : -107.2855562598012540 Iter. 7: Coupled cluster CCSD energy : -107.2855429771022671 Iter. 8: Coupled cluster CCSD energy : -107.2855348548183656 Iter. 9: Coupled cluster CCSD energy : -107.2855362572071130 Iter. 10: Coupled cluster CCSD energy : -107.2855363909262820 Iter. 11: Coupled cluster CCSD energy : -107.2855367146544268 Iter. 12: Coupled cluster CCSD energy : -107.2855367597826302 Iter. 13: Coupled cluster CCSD energy : -107.2855366958505954 Iter. 14: Coupled cluster CCSD energy : -107.2855366497420420 Iter. 15: Coupled cluster CCSD energy : -107.2855366421237449 CCSD energy converged to within 0.10D-07 is -107.285536642124 Final 2-norm of the CC vector function: 1.83408637D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2919492479 Total CCSD energy: -107.2855366421 +--------------------------------------------+ ! 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: 20710 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 0.2359140575 6.4195480579 2 0.2772007970 7.5430173897 3 0.2924557181 7.9581249084 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049622584671795 @@ 1 2 -107.008335845150924 @@ 1 3 -106.993080924068693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1464 % Double Excitation Contribution : 4.8536 % ||T1||/||T2|| : 4.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.873956 | | 1 1 | 2 4 | 86 | | 0.346109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.049508 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.059888 | | 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.045025 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.063751 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.056265 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.049851 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.056265 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.049851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195086 Printed all double excitations greater than 0.044062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1050 % Double Excitation Contribution : 4.8950 % ||T1||/||T2|| : 4.4078 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 | 113 | | -0.582402 | | 2 2 | 2 1 | 114 | | 0.328015 | | 3 3 | 1 1 | 128 | | 0.582402 | | 3 3 | 2 1 | 129 | | -0.328015 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053640 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.044991 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053640 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.044991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195044 Printed all double excitations greater than 0.044250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9481 % Double Excitation Contribution : 5.0519 % ||T1||/||T2|| : 4.3352 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 | 113 | | 0.621614 | | 2 2 | 2 1 | 114 | | -0.273767 | | 3 3 | 1 1 | 128 | | 0.621614 | | 3 3 | 2 1 | 129 | | -0.273767 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053085 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047331 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.053085 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044953 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2320074159 6.3132429335 2 0.2695917569 7.3359648759 3 0.2744755057 7.4688584410 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.053529226226843 @@ 1 2 -107.015944885259046 @@ 1 3 -107.011061136455467 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 : 98.3501 % Double Excitation Contribution (+/-): 0.4773 % / 1.1726 % ||T1||/||T2|| : 7.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.869642 | | 1 1 | 2 4 | 86 | | 0.362149 | | 1 1 | 4 4 | 88 | | -0.227016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.028314 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.031622 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.028156 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.028156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5019 % Double Excitation Contribution (+/-): 0.5292 % / 0.9688 % ||T1||/||T2|| : 8.1088 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 | 113 | | 0.567233 | | 2 2 | 2 1 | 114 | | -0.344445 | | 3 3 | 1 1 | 128 | | 0.567233 | | 3 3 | 2 1 | 129 | | -0.344445 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005081 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006470 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005774 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009238 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005497 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.006320 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.004935 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010466 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.011784 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006431 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007520 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012609 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014284 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008687 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009654 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009472 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011033 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005787 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006663 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005081 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013072 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015750 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007853 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009385 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005081 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006470 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005774 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009238 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005497 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.006320 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.004935 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.010466 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.011784 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006431 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.007520 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012609 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014284 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008687 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009654 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009472 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011033 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005787 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006663 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.005081 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013072 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015750 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007853 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009385 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005977 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019797 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.005327 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013323 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005976 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021473 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009938 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008272 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012165 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006363 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015428 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013399 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.018056 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015699 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.005549 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008863 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010068 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013706 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016262 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013399 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.011238 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012003 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007844 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006111 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006335 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007716 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009040 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.018056 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015699 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012003 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007844 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009710 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005549 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008863 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010068 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006111 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006335 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013706 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016262 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007716 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009040 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005977 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019797 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.005327 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013323 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005976 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021473 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009938 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008272 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012165 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006363 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006788 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007341 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007341 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006788 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007341 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.004896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4251 % Double Excitation Contribution (+/-): 0.3767 % / 1.1982 % ||T1||/||T2|| : 7.9055 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 | 113 | | 0.583671 | | 2 2 | 2 1 | 114 | | -0.339327 | | 3 3 | 1 1 | 128 | | -0.583671 | | 3 3 | 2 1 | 129 | | 0.339327 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005052 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006862 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005027 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005797 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009642 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005565 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.010368 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.012312 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005930 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.007620 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012563 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014903 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008126 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009778 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009532 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011471 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005458 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006697 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.005271 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013259 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.016291 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.007516 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.009333 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005052 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006862 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005027 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005797 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009642 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005565 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.010368 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012312 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005930 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007620 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012563 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.014903 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008126 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009778 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009532 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011471 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005458 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006697 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005271 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013259 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.016291 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007516 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009333 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006429 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.020876 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.005590 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013830 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006217 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022222 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010205 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008289 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012090 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005751 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018224 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015725 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.014303 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.021481 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.006641 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008685 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.011075 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013866 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017174 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015725 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.012834 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006963 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013734 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.005533 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005464 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007187 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007301 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009331 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.014303 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.021481 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006963 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013734 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010529 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.006641 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.005533 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008685 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.011075 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005464 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007187 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013866 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017174 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007301 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009331 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006429 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.020876 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.005590 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013830 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006217 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022222 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010205 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008289 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012090 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005751 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007001 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007559 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007455 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007001 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007455 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.005020 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2183827442 5.9424967562 2 0.2950737103 8.0293641001 3 0.3001197787 8.1666746059 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.067153897962754 @@ 2 2 -106.990462931863846 @@ 2 3 -106.985416863470405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9812 % Double Excitation Contribution : 5.0188 % ||T1||/||T2|| : 4.3503 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 | 61 | | 0.872748 | | 1 2 | 2 1 | 62 | | 0.347817 | | 1 2 | 4 1 | 64 | | -0.204892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.046984 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.056551 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.050120 | | 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | -0.049062 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.071559 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1537 % Double Excitation Contribution : 4.8463 % ||T1||/||T2|| : 4.4310 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 | | 0.814997 | | 2 1 | 2 4 | 47 | | -0.476939 | | 2 1 | 3 4 | 48 | | -0.205607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.058795 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.054615 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047482 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052764 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046950 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.052826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1532 % Double Excitation Contribution : 4.8468 % ||T1||/||T2|| : 4.4308 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 | 61 | | -0.292031 | | 1 2 | 2 1 | 62 | | 0.735282 | | 1 2 | 3 1 | 63 | | -0.481494 | | 1 2 | 6 1 | 66 | | -0.202983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.061641 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058709 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047166 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2161165735 5.8808311143 2 0.2926060383 7.9622153313 3 0.2959323937 8.0527300646 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.069420068672869 @@ 2 2 -106.992930603789745 @@ 2 3 -106.989604248444621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3298 % Double Excitation Contribution (+/-): 0.4303 % / 1.2399 % ||T1||/||T2|| : 7.6728 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 | 61 | | 0.873867 | | 1 2 | 2 1 | 62 | | 0.371302 | | 1 2 | 4 1 | 64 | | -0.227292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.028464 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.035111 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.4166 % / 1.1813 % ||T1||/||T2|| : 7.8474 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 | | 0.798608 | | 2 1 | 2 4 | 47 | | -0.486652 | | 2 1 | 3 4 | 48 | | -0.220067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028878 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025929 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025963 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.025574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.4056 % / 1.1923 % ||T1||/||T2|| : 7.8475 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 | 61 | | -0.318062 | | 1 2 | 2 1 | 62 | | 0.705930 | | 1 2 | 3 1 | 63 | | -0.481554 | | 1 2 | 6 1 | 66 | | -0.231045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.027560 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2183827442 5.9424967562 2 0.2950737103 8.0293641001 3 0.3001197787 8.1666746059 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.067153897962754 @@ 3 2 -106.990462931863846 @@ 3 3 -106.985416863470405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9812 % Double Excitation Contribution : 5.0188 % ||T1||/||T2|| : 4.3503 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 | 67 | | 0.872748 | | 1 3 | 2 1 | 68 | | 0.347817 | | 1 3 | 4 1 | 70 | | -0.204892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.071559 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066267 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.046984 | | 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | -0.049062 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.056551 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.050120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1537 % Double Excitation Contribution : 4.8463 % ||T1||/||T2|| : 4.4310 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 | | 0.814997 | | 3 1 | 2 4 | 47 | | -0.476939 | | 3 1 | 3 4 | 48 | | -0.205607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.058795 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052764 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046950 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.054615 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047482 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.052826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1532 % Double Excitation Contribution : 4.8468 % ||T1||/||T2|| : 4.4308 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 | 67 | | -0.292031 | | 1 3 | 2 1 | 68 | | 0.735282 | | 1 3 | 3 1 | 69 | | -0.481494 | | 1 3 | 6 1 | 72 | | -0.202983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047166 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044787 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.061641 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2161165735 5.8808311143 2 0.2926060383 7.9622153313 3 0.2959323937 8.0527300646 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.069420068672869 @@ 3 2 -106.992930603789745 @@ 3 3 -106.989604248444621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3298 % Double Excitation Contribution (+/-): 0.4303 % / 1.2399 % ||T1||/||T2|| : 7.6728 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 | 67 | | 0.873867 | | 1 3 | 2 1 | 68 | | 0.371302 | | 1 3 | 4 1 | 70 | | -0.227292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.035111 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033043 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.028464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.4166 % / 1.1813 % ||T1||/||T2|| : 7.8474 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 | | 0.798608 | | 3 1 | 2 4 | 47 | | -0.486652 | | 3 1 | 3 4 | 48 | | -0.220067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.028878 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025963 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025929 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.025574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4021 % Double Excitation Contribution (+/-): 0.4056 % / 1.1923 % ||T1||/||T2|| : 7.8475 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 | 67 | | -0.318062 | | 1 3 | 2 1 | 68 | | 0.705930 | | 1 3 | 3 1 | 69 | | -0.481554 | | 1 3 | 6 1 | 72 | | -0.231045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.027560 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.2772001608 7.5430000785 2 0.2784214896 7.5762341260 3 0.3595184559 9.7829948350 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008336481327376 @@ 4 2 -107.007115152518196 @@ 4 3 -106.926018186188045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9244 % Double Excitation Contribution : 5.0756 % ||T1||/||T2|| : 4.3246 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 | 40 | | 0.581848 | | 2 3 | 2 1 | 41 | | -0.327695 | | 3 2 | 1 1 | 25 | | 0.581848 | | 3 2 | 2 1 | 26 | | -0.327695 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047953 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1523 % Double Excitation Contribution : 4.8477 % ||T1||/||T2|| : 4.4304 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 | 40 | | -0.583783 | | 2 3 | 2 1 | 41 | | 0.326665 | | 3 2 | 1 1 | 25 | | 0.583784 | | 3 2 | 2 1 | 26 | | -0.326665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047112 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.044477 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | -0.044477 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195092 Printed all double excitations greater than 0.044035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1037 % Double Excitation Contribution : 4.8963 % ||T1||/||T2|| : 4.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.356869 | | 2 3 | 2 1 | 41 | | 0.567709 | | 3 2 | 1 1 | 25 | | 0.356954 | | 3 2 | 2 1 | 26 | | 0.567845 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.046188 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.046199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195042 Printed all double excitations greater than 0.044255 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.2744757536 7.4688651888 2 0.2780439252 7.5659600760 3 0.3588033675 9.7635362894 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.011060888475527 @@ 4 2 -107.007492716919344 @@ 4 3 -106.926733274606008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4252 % Double Excitation Contribution (+/-): 0.3768 % / 1.1981 % ||T1||/||T2|| : 7.9056 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 | 40 | | 0.583698 | | 2 3 | 2 1 | 41 | | -0.339263 | | 3 2 | 1 1 | 25 | | 0.583696 | | 3 2 | 2 1 | 26 | | -0.339262 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007001 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007001 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007455 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007559 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007559 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007455 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005053 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006863 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005028 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005798 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009643 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010125 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.012226 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023430 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006811 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014067 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006207 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022312 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005563 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005929 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007618 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008125 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009775 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005813 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006958 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010699 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005463 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006885 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007299 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009187 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.010369 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.012311 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012565 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.014904 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009534 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011472 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.005272 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.013260 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.016292 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014067 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006207 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022312 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005813 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010699 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006885 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009187 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005837 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005770 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008103 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009923 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014304 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018932 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.005423 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008686 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010839 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013867 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017085 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005457 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006694 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007514 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009328 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005837 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005770 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005053 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006863 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008104 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009923 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018932 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.005423 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005563 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005281 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007018 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013229 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008586 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012224 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010369 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.012311 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012565 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.014904 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009534 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011472 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005272 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013260 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016292 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005281 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007018 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013229 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008586 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012224 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005028 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005798 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009643 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010839 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017085 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010125 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012226 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023430 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.006811 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.005929 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007618 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008125 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009775 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005457 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006694 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007514 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009328 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014304 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006958 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008686 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005463 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013867 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.005020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3560 % Double Excitation Contribution (+/-): 0.3871 % / 1.2569 % ||T1||/||T2|| : 7.7349 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 | 40 | | -0.592856 | | 2 3 | 2 1 | 41 | | 0.332436 | | 3 2 | 1 1 | 25 | | 0.592859 | | 3 2 | 2 1 | 26 | | -0.332439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007133 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007133 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007606 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007606 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007606 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007606 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005131 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006976 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005877 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009781 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013407 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024310 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007141 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014384 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006334 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022733 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005437 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.005775 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007439 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007918 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009536 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005938 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007143 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010654 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005630 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006734 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007327 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008895 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010493 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012462 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.012693 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.015068 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009643 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011612 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.005328 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013424 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016501 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014384 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006334 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.022733 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.005938 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010654 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006734 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008895 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.006356 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005325 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008380 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010227 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014969 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019361 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.005527 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.009035 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010966 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014310 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017272 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005305 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006519 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007311 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009085 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.006356 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005325 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.005131 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006976 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.008380 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010227 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019361 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.005527 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005436 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007238 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008018 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013555 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008535 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012046 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.010493 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.012463 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012693 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015068 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009643 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011612 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.005328 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013424 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016501 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007238 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008018 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013555 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008535 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012046 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005877 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009781 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010966 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.017272 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.012032 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.013407 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024310 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.007141 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005775 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007439 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007918 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009536 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.005305 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.006519 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007310 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009085 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014969 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007143 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.009035 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005630 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.014310 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198349 Printed all double excitations greater than 0.005129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3339 % Double Excitation Contribution (+/-): 0.4295 % / 1.2366 % ||T1||/||T2|| : 7.6824 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 | 40 | | 0.374666 | | 2 3 | 2 1 | 41 | | 0.567857 | | 3 2 | 1 1 | 25 | | 0.374713 | | 3 2 | 2 1 | 26 | | 0.567933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006815 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006814 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007273 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007341 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007340 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007272 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006291 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006516 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008801 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015521 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008725 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015116 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005684 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009455 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.009902 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.012105 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012371 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.014988 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009804 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009019 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014442 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.018372 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.005406 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008587 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010804 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013274 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016453 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005338 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006633 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007408 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007271 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008488 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006190 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007364 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008771 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010702 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008724 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015114 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006654 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013155 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009803 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009018 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.018370 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005405 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010803 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016451 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013156 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007390 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011656 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012521 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005325 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006487 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009759 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011759 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009271 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011232 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005533 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012964 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.016001 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007389 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012519 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005683 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009453 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011345 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011368 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022742 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006650 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013852 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005999 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021519 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.006634 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.007409 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007272 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008489 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006191 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007365 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008772 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010704 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006655 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011347 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011370 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022745 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.006651 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013854 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006000 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021521 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006290 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006486 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011757 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006515 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008800 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015519 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.009901 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.012103 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012370 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.014986 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009270 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011231 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005533 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012962 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015998 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011655 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014440 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005324 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008586 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009757 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013272 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.005163 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2855366421237449 Iter. 1: Coupled cluster CC3 energy : -107.2954675006949969 Iter. 2: Coupled cluster CC3 energy : -107.2947642136269337 Iter. 3: Coupled cluster CC3 energy : -107.2949050365112242 Iter. 4: Coupled cluster CC3 energy : -107.2950029094977538 Iter. 5: Coupled cluster CC3 energy : -107.2950210549155514 Iter. 6: Coupled cluster CC3 energy : -107.2950105626180743 Iter. 7: Coupled cluster CC3 energy : -107.2950110986502779 Iter. 8: Coupled cluster CC3 energy : -107.2950123412643819 Iter. 9: Coupled cluster CC3 energy : -107.2950120098912379 Iter. 10: Coupled cluster CC3 energy : -107.2950121378742665 Iter. 11: Coupled cluster CC3 energy : -107.2950121650090551 Iter. 12: Coupled cluster CC3 energy : -107.2950121243267034 Iter. 13: Coupled cluster CC3 energy : -107.2950121252975748 CC3 energy converged to within 0.10D-07 is -107.295012125298 Final 2-norm of the CC vector function: 2.13233099D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2855366421 Total CC3 energy: -107.2950121253 +--------------------------------------------+ ! 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: 20710 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= 0.292456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2303894840 6.2692167670 2 0.2748515277 7.4790905208 3 0.2856782051 7.7736993997 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.064622641301426 @@ 1 2 -107.020160597602555 @@ 1 3 -107.009333920184702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0228 % Double Excitation Contribution : 9.9772 % ||T1||/||T2|| : 3.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.852019 | | 1 1 | 2 4 | 86 | | 0.331370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.083449 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084412 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068373 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064793 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.100064 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064793 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.100064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.189761 Printed all double excitations greater than 0.063173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0472 % Double Excitation Contribution : 8.9528 % ||T1||/||T2|| : 3.1890 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 | 113 | | -0.567726 | | 2 2 | 2 1 | 114 | | 0.325056 | | 3 3 | 1 1 | 128 | | 0.567726 | | 3 3 | 2 1 | 129 | | -0.325056 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065723 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079780 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065723 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.190837 Printed all double excitations greater than 0.059842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1451 % Double Excitation Contribution : 10.8549 % ||T1||/||T2|| : 2.8657 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 | 113 | | 0.593919 | | 2 2 | 2 1 | 114 | | -0.284090 | | 3 3 | 1 1 | 128 | | 0.593919 | | 3 3 | 2 1 | 129 | | -0.284090 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067434 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081331 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080853 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.072139 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.072139 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067434 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.081331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.188833 Printed all double excitations greater than 0.065893 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= 0.285678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230421 6.270073 2 0.274866 7.479480 3 0.285719 7.774804 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.009293318074000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0587 % Double Excitation Contribution : 9.9413 % ||T1||/||T2|| : 3.0098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.852201 | | 1 1 | 2 4 | 86 | | 0.331416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.083246 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084299 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068377 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064575 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.099812 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064575 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.099812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.189799 Printed all double excitations greater than 0.063060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0709 % Double Excitation Contribution : 8.9291 % ||T1||/||T2|| : 3.1936 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 | 113 | | -0.567784 | | 2 2 | 2 1 | 114 | | 0.325125 | | 3 3 | 1 1 | 128 | | 0.567784 | | 3 3 | 2 1 | 129 | | -0.325125 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065571 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079648 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065571 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.190862 Printed all double excitations greater than 0.059763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1862 % Double Excitation Contribution : 10.8138 % ||T1||/||T2|| : 2.8718 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 | 113 | | 0.594056 | | 2 2 | 2 1 | 114 | | -0.284146 | | 3 3 | 1 1 | 128 | | 0.594056 | | 3 3 | 2 1 | 129 | | -0.284146 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067250 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081176 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080545 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.071960 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.071960 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067250 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.081176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.188877 Printed all double excitations greater than 0.065769 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= 0.274866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230473 6.271479 2 0.274889 7.480107 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.020123250994530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1148 % Double Excitation Contribution : 9.8852 % ||T1||/||T2|| : 3.0193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.852481 | | 1 1 | 2 4 | 86 | | 0.331513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.082930 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.084126 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068383 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.064229 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.099416 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.064229 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.099416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.189858 Printed all double excitations greater than 0.062882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1078 % Double Excitation Contribution : 8.8922 % ||T1||/||T2|| : 3.2009 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 | 113 | | -0.567897 | | 2 2 | 2 1 | 114 | | 0.325199 | | 3 3 | 1 1 | 128 | | 0.567897 | | 3 3 | 2 1 | 129 | | -0.325199 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065332 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.079444 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065332 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.079444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.190901 Printed all double excitations greater than 0.059640 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230683 6.277209 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230683 6.277205 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 -107.064329073979152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3323 % Double Excitation Contribution : 9.6677 % ||T1||/||T2|| : 3.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.853338 | | 1 1 | 2 4 | 86 | | 0.332298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.081692 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.083431 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.068393 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062846 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.097838 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062846 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.097838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190087 Printed all double excitations greater than 0.062186 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.274476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2279632612 6.2031958864 2 0.2690947262 7.3224399835 3 0.2731075811 7.4316353206 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.067048864094303 @@ 1 2 -107.025917399098276 @@ 1 3 -107.021904544173253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2259 % Double Excitation Contribution (+/-): 1.3543 % / 2.4198 % ||T1||/||T2|| : 5.0494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866795 | | 1 1 | 2 4 | 86 | | 0.351361 | | 1 1 | 4 4 | 88 | | -0.217758 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040604 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046154 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050413 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046154 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 1.3086 % / 1.6837 % ||T1||/||T2|| : 5.6938 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 | 113 | | 0.565782 | | 2 2 | 2 1 | 114 | | -0.344132 | | 3 3 | 1 1 | 128 | | 0.565782 | | 3 3 | 2 1 | 129 | | -0.344132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8568 % Double Excitation Contribution (+/-): 0.8026 % / 2.3406 % ||T1||/||T2|| : 5.5511 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 | 113 | | 0.578745 | | 2 2 | 2 1 | 114 | | -0.338988 | | 3 3 | 1 1 | 128 | | -0.578745 | | 3 3 | 2 1 | 129 | | 0.338988 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037504 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035991 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035458 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= 0.273108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227969 6.203364 2 0.269081 7.322068 3 0.273094 7.431259 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.021918371137588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2289 % Double Excitation Contribution (+/-): 1.3530 % / 2.4181 % ||T1||/||T2|| : 5.0515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866816 | | 1 1 | 2 4 | 86 | | 0.351348 | | 1 1 | 4 4 | 88 | | -0.217778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040590 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046130 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050389 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046130 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0077 % Double Excitation Contribution (+/-): 1.3086 % / 1.6837 % ||T1||/||T2|| : 5.6938 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 | 113 | | 0.565782 | | 2 2 | 2 1 | 114 | | -0.344132 | | 3 3 | 1 1 | 128 | | 0.565782 | | 3 3 | 2 1 | 129 | | -0.344132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8568 % Double Excitation Contribution (+/-): 0.8026 % / 2.3406 % ||T1||/||T2|| : 5.5511 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 | 113 | | 0.578745 | | 2 2 | 2 1 | 114 | | -0.338988 | | 3 3 | 1 1 | 128 | | -0.578745 | | 3 3 | 2 1 | 129 | | 0.338988 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.037504 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.035991 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.035991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035458 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= 0.269081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227993 6.204003 2 0.269106 7.322748 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.025906061974510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2382 % Double Excitation Contribution (+/-): 1.3491 % / 2.4128 % ||T1||/||T2|| : 5.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.866864 | | 1 1 | 2 4 | 86 | | 0.351347 | | 1 1 | 4 4 | 88 | | -0.217782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040555 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.046055 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.050313 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.046055 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.050313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0148 % Double Excitation Contribution (+/-): 1.3048 % / 1.6804 % ||T1||/||T2|| : 5.7007 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 | 113 | | 0.565819 | | 2 2 | 2 1 | 114 | | -0.344126 | | 3 3 | 1 1 | 128 | | 0.565819 | | 3 3 | 2 1 | 129 | | -0.344126 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034556 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228126 6.207613 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228127 6.207654 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.066885014021182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3290 % Double Excitation Contribution (+/-): 1.3071 % / 2.3640 % ||T1||/||T2|| : 5.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.867072 | | 1 1 | 2 4 | 86 | | 0.351751 | | 1 1 | 4 4 | 88 | | -0.218250 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.040229 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.045261 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.049566 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.045261 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.049566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.300120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139456035 5.8217560164 2 0.2918193918 7.9408095902 3 0.2982495652 8.1157835095 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.081066521813682 @@ 2 2 -107.003192733497855 @@ 2 3 -106.996762560082459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9163 % Double Excitation Contribution : 10.0837 % ||T1||/||T2|| : 2.9861 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 | 61 | | 0.849336 | | 1 2 | 2 1 | 62 | | 0.334994 | | 1 2 | 4 1 | 64 | | -0.198878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069961 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071549 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065514 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099618 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070815 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111807 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189648 Printed all double excitations greater than 0.063510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7521 % Double Excitation Contribution : 9.2479 % ||T1||/||T2|| : 3.1326 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 | | 0.793867 | | 2 1 | 2 4 | 47 | | -0.471761 | | 2 1 | 3 4 | 48 | | -0.196931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063077 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091274 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089873 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067929 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8054 % Double Excitation Contribution : 9.1946 % ||T1||/||T2|| : 3.1426 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 | 61 | | -0.275139 | | 1 2 | 2 1 | 62 | | 0.720321 | | 1 2 | 3 1 | 63 | | -0.471327 | | 1 2 | 4 1 | 64 | | -0.191070 | | 1 2 | 6 1 | 66 | | -0.196247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092599 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063949 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060645 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= 0.298250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213956 5.822035 2 0.291827 7.941016 3 0.298255 8.115941 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.996756783860576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9255 % Double Excitation Contribution : 10.0745 % ||T1||/||T2|| : 2.9876 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 | 61 | | 0.849376 | | 1 2 | 2 1 | 62 | | 0.335029 | | 1 2 | 4 1 | 64 | | -0.198883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069912 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071517 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065462 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099559 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070766 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111748 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189658 Printed all double excitations greater than 0.063481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7596 % Double Excitation Contribution : 9.2404 % ||T1||/||T2|| : 3.1340 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 | | 0.793903 | | 2 1 | 2 4 | 47 | | -0.471779 | | 2 1 | 3 4 | 48 | | -0.196925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063069 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091223 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089823 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067888 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190536 Printed all double excitations greater than 0.060796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8128 % Double Excitation Contribution : 9.1872 % ||T1||/||T2|| : 3.1440 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 | 61 | | -0.275181 | | 1 2 | 2 1 | 62 | | 0.720348 | | 1 2 | 3 1 | 63 | | -0.471339 | | 1 2 | 4 1 | 64 | | -0.191072 | | 1 2 | 6 1 | 66 | | -0.196240 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092553 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063943 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060621 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= 0.291827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213977 5.822623 2 0.291842 7.941414 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.003170519519230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9573 % Double Excitation Contribution : 10.0427 % ||T1||/||T2|| : 2.9929 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 | 61 | | 0.849531 | | 1 2 | 2 1 | 62 | | 0.335083 | | 1 2 | 4 1 | 64 | | -0.198908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.069722 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.071410 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.065250 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.099321 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070594 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.111541 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7852 % Double Excitation Contribution : 9.2148 % ||T1||/||T2|| : 3.1388 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 | | 0.794020 | | 2 1 | 2 4 | 47 | | -0.471843 | | 2 1 | 3 4 | 48 | | -0.196945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063073 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.091033 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.089628 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.067754 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.072573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190563 Printed all double excitations greater than 0.060712 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214265 5.830459 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214265 5.830449 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.080747061273939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3105 % Double Excitation Contribution : 9.6895 % ||T1||/||T2|| : 3.0529 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 | 61 | | 0.851101 | | 1 2 | 2 1 | 62 | | 0.336012 | | 1 2 | 4 1 | 64 | | -0.199496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | 0.067645 | | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.070175 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062908 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.096673 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.068658 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.109236 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.071897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062256 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.295932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126346375 5.7860828161 2 0.2902527738 7.8981797447 3 0.2947146561 8.0195937387 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.082377487842606 @@ 2 2 -107.004759351542305 @@ 2 3 -107.000297469223455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution (+/-): 1.0993 % / 2.5991 % ||T1||/||T2|| : 5.1028 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 | 61 | | 0.868937 | | 1 2 | 2 1 | 62 | | 0.359331 | | 1 2 | 4 1 | 64 | | -0.219549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046458 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050868 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution (+/-): 1.0075 % / 2.3368 % ||T1||/||T2|| : 5.3760 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 | | 0.802017 | | 2 1 | 2 4 | 47 | | -0.490239 | | 2 1 | 3 4 | 48 | | -0.213643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037233 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045106 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041334 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6808 % Double Excitation Contribution (+/-): 0.9852 % / 2.3340 % ||T1||/||T2|| : 5.3970 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 | 61 | | -0.301874 | | 1 2 | 2 1 | 62 | | 0.712242 | | 1 2 | 3 1 | 63 | | -0.481058 | | 1 2 | 4 1 | 64 | | -0.209140 | | 1 2 | 6 1 | 66 | | -0.227046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043147 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 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= 0.294715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212620 5.785693 2 0.290240 7.897830 3 0.294701 8.019234 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.000310704031250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution (+/-): 1.0993 % / 2.5991 % ||T1||/||T2|| : 5.1028 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 | 61 | | 0.868940 | | 1 2 | 2 1 | 62 | | 0.359325 | | 1 2 | 4 1 | 64 | | -0.219547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046458 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050869 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution (+/-): 1.0075 % / 2.3368 % ||T1||/||T2|| : 5.3760 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 | | 0.802016 | | 2 1 | 2 4 | 47 | | -0.490239 | | 2 1 | 3 4 | 48 | | -0.213643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037233 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045106 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041334 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6808 % Double Excitation Contribution (+/-): 0.9852 % / 2.3340 % ||T1||/||T2|| : 5.3970 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 | 61 | | -0.301864 | | 1 2 | 2 1 | 62 | | 0.712246 | | 1 2 | 3 1 | 63 | | -0.481057 | | 1 2 | 4 1 | 64 | | -0.209142 | | 1 2 | 6 1 | 66 | | -0.227047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043147 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 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= 0.290240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212653 5.786592 2 0.290274 7.898750 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.004738396475346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3137 % Double Excitation Contribution (+/-): 1.0951 % / 2.5911 % ||T1||/||T2|| : 5.1115 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 | 61 | | 0.868990 | | 1 2 | 2 1 | 62 | | 0.359362 | | 1 2 | 4 1 | 64 | | -0.219550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.046345 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.050760 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.056228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution (+/-): 1.0043 % / 2.3307 % ||T1||/||T2|| : 5.3838 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 | | 0.802080 | | 2 1 | 2 4 | 47 | | -0.490244 | | 2 1 | 3 4 | 48 | | -0.213615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.037155 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045026 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.041253 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212894 5.793152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212897 5.793224 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.082115067991140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4668 % Double Excitation Contribution (+/-): 1.0412 % / 2.4920 % ||T1||/||T2|| : 5.2252 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 | 61 | | 0.869419 | | 1 2 | 2 1 | 62 | | 0.360078 | | 1 2 | 4 1 | 64 | | -0.220150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.044863 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.049373 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.054979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.300120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139456035 5.8217560164 2 0.2918193918 7.9408095902 3 0.2982495652 8.1157835095 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.081066521813668 @@ 3 2 -107.003192733497855 @@ 3 3 -106.996762560082459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9163 % Double Excitation Contribution : 10.0837 % ||T1||/||T2|| : 2.9861 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 | 67 | | 0.849336 | | 1 3 | 2 1 | 68 | | 0.334994 | | 1 3 | 4 1 | 70 | | -0.198878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069961 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070815 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111807 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071962 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071549 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065514 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189648 Printed all double excitations greater than 0.063510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7521 % Double Excitation Contribution : 9.2479 % ||T1||/||T2|| : 3.1326 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 | | 0.793867 | | 3 1 | 2 4 | 47 | | -0.471761 | | 3 1 | 3 4 | 48 | | -0.196931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063077 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089873 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091274 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067929 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190528 Printed all double excitations greater than 0.060821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8054 % Double Excitation Contribution : 9.1946 % ||T1||/||T2|| : 3.1426 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 | 67 | | -0.275139 | | 1 3 | 2 1 | 68 | | 0.720321 | | 1 3 | 3 1 | 69 | | -0.471327 | | 1 3 | 4 1 | 70 | | -0.191070 | | 1 3 | 6 1 | 72 | | -0.196247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079372 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092599 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060645 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= 0.298250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213956 5.822035 2 0.291827 7.941016 3 0.298255 8.115941 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.996756783860576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9255 % Double Excitation Contribution : 10.0745 % ||T1||/||T2|| : 2.9876 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 | 67 | | 0.849376 | | 1 3 | 2 1 | 68 | | 0.335029 | | 1 3 | 4 1 | 70 | | -0.198883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069912 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070766 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111748 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071952 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071517 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065462 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189658 Printed all double excitations greater than 0.063481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7596 % Double Excitation Contribution : 9.2404 % ||T1||/||T2|| : 3.1340 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 | | 0.793903 | | 3 1 | 2 4 | 47 | | -0.471779 | | 3 1 | 3 4 | 48 | | -0.196925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063069 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089823 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091223 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067888 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190536 Printed all double excitations greater than 0.060796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8128 % Double Excitation Contribution : 9.1872 % ||T1||/||T2|| : 3.1440 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 | 67 | | -0.275181 | | 1 3 | 2 1 | 68 | | 0.720348 | | 1 3 | 3 1 | 69 | | -0.471339 | | 1 3 | 4 1 | 70 | | -0.191072 | | 1 3 | 6 1 | 72 | | -0.196240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079329 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092553 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060621 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= 0.291827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213977 5.822623 2 0.291842 7.941414 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.003170519519230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9573 % Double Excitation Contribution : 10.0427 % ||T1||/||T2|| : 2.9929 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 | 67 | | 0.849531 | | 1 3 | 2 1 | 68 | | 0.335083 | | 1 3 | 4 1 | 70 | | -0.198908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.069722 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070594 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.111541 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071956 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.071410 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.065250 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.099321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7852 % Double Excitation Contribution : 9.2148 % ||T1||/||T2|| : 3.1388 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 | | 0.794020 | | 3 1 | 2 4 | 47 | | -0.471843 | | 3 1 | 3 4 | 48 | | -0.196945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.063073 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.089628 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.091033 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.067754 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.072573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190563 Printed all double excitations greater than 0.060712 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214265 5.830459 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214265 5.830449 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.080747061273954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3105 % Double Excitation Contribution : 9.6895 % ||T1||/||T2|| : 3.0529 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 | 67 | | 0.851101 | | 1 3 | 2 1 | 68 | | 0.336012 | | 1 3 | 4 1 | 70 | | -0.199496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | 0.067645 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.068658 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.109236 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.071897 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.070175 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062908 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.096673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062256 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.295932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126346375 5.7860828161 2 0.2902527738 7.8981797447 3 0.2947146561 8.0195937387 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.082377487842606 @@ 3 2 -107.004759351542305 @@ 3 3 -107.000297469223455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution (+/-): 1.0993 % / 2.5991 % ||T1||/||T2|| : 5.1028 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 | 67 | | 0.868937 | | 1 3 | 2 1 | 68 | | 0.359331 | | 1 3 | 4 1 | 70 | | -0.219549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056324 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050868 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution (+/-): 1.0075 % / 2.3368 % ||T1||/||T2|| : 5.3760 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 | | 0.802017 | | 3 1 | 2 4 | 47 | | -0.490239 | | 3 1 | 3 4 | 48 | | -0.213643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045267 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037233 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045106 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6808 % Double Excitation Contribution (+/-): 0.9852 % / 2.3340 % ||T1||/||T2|| : 5.3970 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 | 67 | | -0.301874 | | 1 3 | 2 1 | 68 | | 0.712242 | | 1 3 | 3 1 | 69 | | -0.481058 | | 1 3 | 4 1 | 70 | | -0.209140 | | 1 3 | 6 1 | 72 | | -0.227046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039380 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 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= 0.294715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212620 5.785693 2 0.290240 7.897830 3 0.294701 8.019234 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.000310704031250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3016 % Double Excitation Contribution (+/-): 1.0993 % / 2.5991 % ||T1||/||T2|| : 5.1028 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 | 67 | | 0.868940 | | 1 3 | 2 1 | 68 | | 0.359325 | | 1 3 | 4 1 | 70 | | -0.219547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056324 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050869 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196267 Printed all double excitations greater than 0.038463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6557 % Double Excitation Contribution (+/-): 1.0075 % / 2.3368 % ||T1||/||T2|| : 5.3760 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 | | 0.802016 | | 3 1 | 2 4 | 47 | | -0.490239 | | 3 1 | 3 4 | 48 | | -0.213643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045267 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037233 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045106 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6808 % Double Excitation Contribution (+/-): 0.9852 % / 2.3340 % ||T1||/||T2|| : 5.3970 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 | 67 | | -0.301864 | | 1 3 | 2 1 | 68 | | 0.712246 | | 1 3 | 3 1 | 69 | | -0.481057 | | 1 3 | 4 1 | 70 | | -0.209142 | | 1 3 | 6 1 | 72 | | -0.227047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039380 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 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= 0.290240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212653 5.786592 2 0.290274 7.898750 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.004738396475346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3137 % Double Excitation Contribution (+/-): 1.0951 % / 2.5911 % ||T1||/||T2|| : 5.1115 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 | 67 | | 0.868990 | | 1 3 | 2 1 | 68 | | 0.359362 | | 1 3 | 4 1 | 70 | | -0.219550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.056228 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.050760 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.046345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6650 % Double Excitation Contribution (+/-): 1.0043 % / 2.3307 % ||T1||/||T2|| : 5.3838 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 | | 0.802080 | | 3 1 | 2 4 | 47 | | -0.490244 | | 3 1 | 3 4 | 48 | | -0.213615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.045185 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.037155 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.045026 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.041253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036524 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212894 5.793152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212897 5.793224 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.082115067991140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4668 % Double Excitation Contribution (+/-): 1.0412 % / 2.4920 % ||T1||/||T2|| : 5.2252 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 | 67 | | 0.869419 | | 1 3 | 2 1 | 68 | | 0.360078 | | 1 3 | 4 1 | 70 | | -0.220150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.054979 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.049373 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.044863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196435 Printed all double excitations greater than 0.037594 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.359518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746898841 7.4746919736 2 0.2760348526 7.5112904284 3 0.3565699074 9.7027607478 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.020322241244443 @@ 4 2 -107.018977272735981 @@ 4 3 -106.938442217905262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3308 % Double Excitation Contribution : 9.6692 % ||T1||/||T2|| : 3.0565 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 | 40 | | 0.565350 | | 2 3 | 2 1 | 41 | | -0.324027 | | 3 2 | 1 1 | 25 | | 0.565350 | | 3 2 | 2 1 | 26 | | -0.324027 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073076 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065995 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065995 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.190085 Printed all double excitations greater than 0.062191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5086 % Double Excitation Contribution : 9.4914 % ||T1||/||T2|| : 3.0880 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 | 40 | | -0.567621 | | 2 3 | 2 1 | 41 | | 0.322430 | | 3 2 | 1 1 | 25 | | 0.567622 | | 3 2 | 2 1 | 26 | | -0.322431 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072759 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.066247 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066247 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.190272 Printed all double excitations greater than 0.061616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3859 % Double Excitation Contribution : 9.6141 % ||T1||/||T2|| : 3.0662 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 | 40 | | 0.349532 | | 2 3 | 2 1 | 41 | | 0.551911 | | 3 2 | 1 1 | 25 | | 0.349614 | | 3 2 | 2 1 | 26 | | 0.552041 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.062582 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.062567 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069810 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.190143 Printed all double excitations greater than 0.062013 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= 0.356570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274702 7.475008 2 0.276048 7.511649 3 0.356582 9.703091 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.938430066076251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3430 % Double Excitation Contribution : 9.6570 % ||T1||/||T2|| : 3.0586 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 | 40 | | 0.565391 | | 2 3 | 2 1 | 41 | | -0.324053 | | 3 2 | 1 1 | 25 | | 0.565391 | | 3 2 | 2 1 | 26 | | -0.324053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073019 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065938 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.065938 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.073019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.190098 Printed all double excitations greater than 0.062151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5212 % Double Excitation Contribution : 9.4788 % ||T1||/||T2|| : 3.0903 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 | 40 | | -0.567666 | | 2 3 | 2 1 | 41 | | 0.322450 | | 3 2 | 1 1 | 25 | | 0.567667 | | 3 2 | 2 1 | 26 | | -0.322451 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072701 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.066186 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.066186 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.190285 Printed all double excitations greater than 0.061575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3992 % Double Excitation Contribution : 9.6008 % ||T1||/||T2|| : 3.0685 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 | 40 | | 0.349565 | | 2 3 | 2 1 | 41 | | 0.551950 | | 3 2 | 1 1 | 25 | | 0.349647 | | 3 2 | 2 1 | 26 | | 0.552080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.062531 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.062516 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.069758 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.069775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.190157 Printed all double excitations greater than 0.061970 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= 0.276048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274888 7.480094 2 0.276221 7.516355 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= 0.276221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274888 7.480090 2 0.276221 7.516351 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.018791291086202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6605 % Double Excitation Contribution : 9.3395 % ||T1||/||T2|| : 3.1156 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 | 40 | | 0.566461 | | 2 3 | 2 1 | 41 | | -0.324445 | | 3 2 | 1 1 | 25 | | 0.566461 | | 3 2 | 2 1 | 26 | | -0.324445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071550 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064292 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064292 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.190432 Printed all double excitations greater than 0.061121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8480 % Double Excitation Contribution : 9.1520 % ||T1||/||T2|| : 3.1506 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 | 40 | | -0.568684 | | 2 3 | 2 1 | 41 | | 0.322950 | | 3 2 | 1 1 | 25 | | 0.568684 | | 3 2 | 2 1 | 26 | | -0.322950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071188 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064505 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064505 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.071188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190628 Printed all double excitations greater than 0.060505 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274892 7.480189 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.020120224532789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6646 % Double Excitation Contribution : 9.3354 % ||T1||/||T2|| : 3.1164 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 | 40 | | 0.566475 | | 2 3 | 2 1 | 41 | | -0.324453 | | 3 2 | 1 1 | 25 | | 0.566475 | | 3 2 | 2 1 | 26 | | -0.324453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.071526 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064271 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.064271 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.071526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.190436 Printed all double excitations greater than 0.061108 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.358803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2729690821 7.4278665703 2 0.2758763609 7.5069776522 3 0.3561181485 9.6904677620 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.022043043205429 @@ 4 2 -107.019135764349173 @@ 4 3 -106.938893976834791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7233 % Double Excitation Contribution (+/-): 0.8398 % / 2.4369 % ||T1||/||T2|| : 5.4331 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 | 40 | | 0.578474 | | 2 3 | 2 1 | 41 | | -0.338704 | | 3 2 | 1 1 | 25 | | 0.578474 | | 3 2 | 2 1 | 26 | | -0.338704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036959 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6104 % Double Excitation Contribution (+/-): 0.8742 % / 2.5154 % ||T1||/||T2|| : 5.3388 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 | 40 | | -0.586249 | | 2 3 | 2 1 | 41 | | 0.332912 | | 3 2 | 1 1 | 25 | | 0.586248 | | 3 2 | 2 1 | 26 | | -0.332911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037904 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.196581 Printed all double excitations greater than 0.036821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3745 % Double Excitation Contribution (+/-): 1.0968 % / 2.5287 % ||T1||/||T2|| : 5.1558 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 | 40 | | 0.368744 | | 2 3 | 2 1 | 41 | | 0.563311 | | 3 2 | 1 1 | 25 | | 0.368789 | | 3 2 | 2 1 | 26 | | 0.563383 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007794 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007861 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007860 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007793 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013690 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015307 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024803 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010873 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016727 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010277 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010009 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010689 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019816 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021906 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.019960 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022564 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019207 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019359 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027056 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031493 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009820 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011753 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014237 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015312 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018574 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008245 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014096 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014579 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012340 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013547 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008844 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010042 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009908 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011960 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010871 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016725 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008298 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030898 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019205 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019356 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031489 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009819 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014235 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018571 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012904 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030902 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014708 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022408 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022539 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009234 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008642 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011245 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013394 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012915 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014963 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014679 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017885 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012903 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014706 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022537 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010276 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019923 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021332 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035330 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010954 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017263 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023756 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.014098 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014581 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012341 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013548 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008845 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010044 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009909 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011961 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008299 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019926 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021335 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035335 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010955 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017265 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023759 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008640 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013393 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013688 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015306 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024800 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010008 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010688 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019814 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021903 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.019958 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022561 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012913 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014961 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014677 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017882 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022406 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027053 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011752 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009233 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011243 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015310 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.007616 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= 0.356118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272980 7.428167 2 0.275890 7.507341 3 0.356134 9.690899 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.938878146936389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7277 % Double Excitation Contribution (+/-): 0.8386 % / 2.4338 % ||T1||/||T2|| : 5.4368 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 | 40 | | 0.578484 | | 2 3 | 2 1 | 41 | | -0.338725 | | 3 2 | 1 1 | 25 | | 0.578484 | | 3 2 | 2 1 | 26 | | -0.338725 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036931 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6151 % Double Excitation Contribution (+/-): 0.8728 % / 2.5121 % ||T1||/||T2|| : 5.3425 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 | 40 | | -0.586253 | | 2 3 | 2 1 | 41 | | 0.332940 | | 3 2 | 1 1 | 25 | | 0.586253 | | 3 2 | 2 1 | 26 | | -0.332940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037876 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3799 % Double Excitation Contribution (+/-): 1.0949 % / 2.5252 % ||T1||/||T2|| : 5.1598 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 | 40 | | 0.368772 | | 2 3 | 2 1 | 41 | | 0.563319 | | 3 2 | 1 1 | 25 | | 0.368817 | | 3 2 | 2 1 | 26 | | 0.563391 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007793 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007860 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007859 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007792 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013668 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015287 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024781 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010868 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016724 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010277 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.009995 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.010674 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.019793 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.021885 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.019945 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.022550 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019183 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019337 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.027029 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.031465 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009812 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011748 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014233 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015310 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018571 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008239 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014078 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.014561 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012330 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013536 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008839 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010038 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009905 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011957 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010866 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016722 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008296 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.030856 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019181 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019334 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.031461 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009811 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014231 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018569 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.012882 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.030860 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014689 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.022385 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.022517 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009228 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008639 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011242 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013393 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.012908 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.014956 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014676 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017881 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.012881 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014687 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.022515 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010275 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019899 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021309 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.035307 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010946 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017258 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023754 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.014079 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.014563 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012331 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013538 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008840 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010039 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009907 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011959 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008297 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019902 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021312 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.035311 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010947 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017260 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023757 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008638 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013391 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013666 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015285 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024778 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.009993 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.010673 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.019791 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.021882 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.019942 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.022547 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.012906 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.014954 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014674 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017879 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.022382 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.027026 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011747 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009226 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011241 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015308 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.007611 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= 0.275890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273112 7.431755 2 0.276060 7.511987 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= 0.276060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273114 7.431802 2 0.276062 7.512034 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.018949939109902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8547 % Double Excitation Contribution (+/-): 0.8033 % / 2.3421 % ||T1||/||T2|| : 5.5491 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 | 40 | | 0.578863 | | 2 3 | 2 1 | 41 | | -0.338851 | | 3 2 | 1 1 | 25 | | 0.578863 | | 3 2 | 2 1 | 26 | | -0.338851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036128 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7441 % Double Excitation Contribution (+/-): 0.8356 % / 2.4204 % ||T1||/||T2|| : 5.4510 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 | 40 | | -0.586628 | | 2 3 | 2 1 | 41 | | 0.333131 | | 3 2 | 1 1 | 25 | | 0.586628 | | 3 2 | 2 1 | 26 | | -0.333131 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037061 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036088 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273111 7.431736 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.021900856374714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8582 % Double Excitation Contribution (+/-): 0.8023 % / 2.3395 % ||T1||/||T2|| : 5.5524 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 | 40 | | 0.578883 | | 2 3 | 2 1 | 41 | | -0.338842 | | 3 2 | 1 1 | 25 | | 0.578883 | | 3 2 | 2 1 | 26 | | -0.338842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.036095 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035450 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9731957180 Total MP2 energy: -107.2868847951 Total CC2 energy: -107.2919492479 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1948407 | 5.30188 | 42762.586 | 91.36 | | ^1A1 | 2 | 0.2421603 | 6.58952 | 53148.044 | 91.73 | | ^1A1 | 3 | 0.2461915 | 6.69921 | 54032.797 | 90.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1935856 | 5.26773 | 42487.125 | 96.66 | | ^3A1 | 2 | 0.2384709 | 6.48912 | 52338.316 | 97.10 | | ^3A1 | 3 | 0.2414053 | 6.56897 | 52982.346 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1791176 | 4.87404 | 39311.766 | 91.11 | | ^1B1 | 2 | 0.2584753 | 7.03347 | 56728.767 | 91.56 | | ^1B1 | 3 | 0.2635352 | 7.17116 | 57839.294 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1787610 | 4.86433 | 39233.509 | 96.71 | | ^3B1 | 2 | 0.2576906 | 7.01212 | 56556.553 | 96.84 | | ^3B1 | 3 | 0.2609382 | 7.10049 | 57269.321 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1791176 | 4.87404 | 39311.766 | 91.11 | | ^1B2 | 2 | 0.2584753 | 7.03347 | 56728.767 | 91.56 | | ^1B2 | 3 | 0.2635352 | 7.17116 | 57839.294 | 91.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1787610 | 4.86433 | 39233.509 | 96.71 | | ^3B2 | 2 | 0.2576906 | 7.01212 | 56556.553 | 96.84 | | ^3B2 | 3 | 0.2609382 | 7.10049 | 57269.321 | 96.89 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2421599 | 6.58951 | 53147.954 | 91.25 | | ^1A2 | 2 | 0.2434632 | 6.62497 | 53434.004 | 91.55 | | ^1A2 | 3 | 0.3177752 | 8.64710 | 69743.598 | 91.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2414072 | 6.56902 | 52982.755 | 96.96 | | ^3A2 | 2 | 0.2432144 | 6.61820 | 53379.380 | 96.82 | | ^3A2 | 3 | 0.3175539 | 8.64108 | 69695.025 | 96.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0971085692 2 ^1A1 -107.0497889396 3 ^1A1 -107.0457577099 1 ^3A1 -107.0983636605 2 ^3A1 -107.0534783300 3 ^3A1 -107.0505439138 1 ^1B1 -107.1128316609 2 ^1B1 -107.0334739650 3 ^1B1 -107.0284140299 1 ^3B1 -107.1131882243 2 ^3B1 -107.0342586282 3 ^3B1 -107.0310110204 1 ^1B2 -107.1128316609 2 ^1B2 -107.0334739650 3 ^1B2 -107.0284140299 1 ^3B2 -107.1131882243 2 ^3B2 -107.0342586282 3 ^3B2 -107.0310110204 1 ^1A2 -107.0497893514 2 ^1A2 -107.0484860077 3 ^1A2 -106.9741740323 1 ^3A2 -107.0505420508 2 ^3A2 -107.0487348936 3 ^3A2 -106.9743953439 Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2919492479 Total CCSD energy: -107.2855366421 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2359141 | 6.41955 | 51777.150 | 95.15 | | ^1A1 | 2 | 0.2772008 | 7.54302 | 60838.542 | 95.10 | | ^1A1 | 3 | 0.2924557 | 7.95812 | 64186.610 | 94.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2320074 | 6.31324 | 50919.742 | 98.35 | | ^3A1 | 2 | 0.2695918 | 7.33596 | 59168.551 | 98.50 | | ^3A1 | 3 | 0.2744755 | 7.46886 | 60240.410 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2183827 | 5.94250 | 47929.472 | 94.98 | | ^1B1 | 2 | 0.2950737 | 8.02936 | 64761.193 | 95.15 | | ^1B1 | 3 | 0.3001198 | 8.16667 | 65868.677 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2161166 | 5.88083 | 47432.105 | 98.33 | | ^3B1 | 2 | 0.2926060 | 7.96222 | 64219.602 | 98.40 | | ^3B1 | 3 | 0.2959324 | 8.05273 | 64949.652 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2183827 | 5.94250 | 47929.472 | 94.98 | | ^1B2 | 2 | 0.2950737 | 8.02936 | 64761.193 | 95.15 | | ^1B2 | 3 | 0.3001198 | 8.16667 | 65868.677 | 95.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2161166 | 5.88083 | 47432.105 | 98.33 | | ^3B2 | 2 | 0.2926060 | 7.96222 | 64219.602 | 98.40 | | ^3B2 | 3 | 0.2959324 | 8.05273 | 64949.652 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2772002 | 7.54300 | 60838.403 | 94.92 | | ^1A2 | 2 | 0.2784215 | 7.57623 | 61106.453 | 95.15 | | ^1A2 | 3 | 0.3595185 | 9.78299 | 78905.180 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2744758 | 7.46887 | 60240.464 | 98.43 | | ^3A2 | 2 | 0.2780439 | 7.56596 | 61023.587 | 98.36 | | ^3A2 | 3 | 0.3588034 | 9.76354 | 78748.236 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0496225847 2 ^1A1 -107.0083358452 3 ^1A1 -106.9930809241 1 ^3A1 -107.0535292262 2 ^3A1 -107.0159448853 3 ^3A1 -107.0110611365 1 ^1B1 -107.0671538980 2 ^1B1 -106.9904629319 3 ^1B1 -106.9854168635 1 ^3B1 -107.0694200687 2 ^3B1 -106.9929306038 3 ^3B1 -106.9896042484 1 ^1B2 -107.0671538980 2 ^1B2 -106.9904629319 3 ^1B2 -106.9854168635 1 ^3B2 -107.0694200687 2 ^3B2 -106.9929306038 3 ^3B2 -106.9896042484 1 ^1A2 -107.0083364813 2 ^1A2 -107.0071151525 3 ^1A2 -106.9260181862 1 ^3A2 -107.0110608885 2 ^3A2 -107.0074927169 3 ^3A2 -106.9267332746 Total SCF energy: -106.9731957180 Total RSTAR energy: -107.2855366421 Total CC3 energy: -107.2950121253 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2306831 | 6.27721 | 50629.077 | 90.33 | | ^1A1 | 2 | 0.2748889 | 7.48011 | 60331.134 | 91.11 | | ^1A1 | 3 | 0.2857188 | 7.77480 | 62708.029 | 89.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2281271 | 6.20765 | 50068.113 | 96.33 | | ^3A1 | 2 | 0.2691061 | 7.32275 | 59061.954 | 97.01 | | ^3A1 | 3 | 0.2730938 | 7.43126 | 59937.150 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2142651 | 5.83045 | 47025.746 | 90.31 | | ^1B1 | 2 | 0.2918416 | 7.94141 | 64051.828 | 90.79 | | ^1B1 | 3 | 0.2982553 | 8.11594 | 65459.481 | 90.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2128971 | 5.79322 | 46725.503 | 96.47 | | ^3B1 | 2 | 0.2902737 | 7.89875 | 63707.719 | 96.66 | | ^3B1 | 3 | 0.2947014 | 8.01923 | 64679.485 | 96.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2142651 | 5.83045 | 47025.746 | 90.31 | | ^1B2 | 2 | 0.2918416 | 7.94141 | 64051.828 | 90.79 | | ^1B2 | 3 | 0.2982553 | 8.11594 | 65459.481 | 90.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2128971 | 5.79322 | 46725.503 | 96.47 | | ^3B2 | 2 | 0.2902737 | 7.89875 | 63707.719 | 96.66 | | ^3B2 | 3 | 0.2947014 | 8.01923 | 64679.485 | 96.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2748919 | 7.48019 | 60331.798 | 90.66 | | ^1A2 | 2 | 0.2762208 | 7.51635 | 60623.465 | 90.85 | | ^1A2 | 3 | 0.3565821 | 9.70309 | 78260.715 | 90.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2731113 | 7.43174 | 59940.995 | 96.86 | | ^3A2 | 2 | 0.2760622 | 7.51203 | 60588.646 | 96.74 | | ^3A2 | 3 | 0.3561340 | 9.69090 | 78162.373 | 96.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0643290740 2 ^1A1 -107.0201232510 3 ^1A1 -107.0092933181 1 ^3A1 -107.0668850140 2 ^3A1 -107.0259060620 3 ^3A1 -107.0219183711 1 ^1B1 -107.0807470613 2 ^1B1 -107.0031705195 3 ^1B1 -106.9967567839 1 ^3B1 -107.0821150680 2 ^3B1 -107.0047383965 3 ^3B1 -107.0003107040 1 ^1B2 -107.0807470613 2 ^1B2 -107.0031705195 3 ^1B2 -106.9967567839 1 ^3B2 -107.0821150680 2 ^3B2 -107.0047383965 3 ^3B2 -107.0003107040 1 ^1A2 -107.0201202245 2 ^1A2 -107.0187912911 3 ^1A2 -106.9384300661 1 ^3A2 -107.0219008564 2 ^3A2 -107.0189499391 3 ^3A2 -106.9388781469 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15756.302 1583.809 Date and time (Linux) : Wed Oct 9 17:20:04 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 22 minutes 38 seconds Total wall time used in DALTON: 26 minutes 24 seconds Date and time (Linux) : Wed Oct 9 17:20:04 2019 Host name : nazare070.cluster