************************************************************************ *************** 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 17:15:46 2019 Host name : nazare040.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **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 3.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.91696943 Isotope 1 3 : 0.00000000 0.00000000 -2.48303057 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 -2.4830305652 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.586438 0.000000 1.000000 0.000000 IC 16.586438 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30469.41 MHz ( 1.016350 cm-1) @ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616 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 1.05 seconds Total CPU time used in HERMIT: 1.08 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 -26.383016 -2.485036 -1.599388 -0.728480 -0.183492 -0.109788 Huckel EWMO eigenvalues for symmetry : 2 -0.734363 -0.125637 Huckel EWMO eigenvalues for symmetry : 3 -0.734363 -0.125637 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:15:46 2019 Host name : nazare040.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 -Implicit frozen core calculation -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 -106.864038130 1.72D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975394 @ MULPOP Li 0.91; F -0.91; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.940804962 9.73D-01 -7.68D-02 4 1 1 0 Virial theorem: -V/T = 2.017747 @ MULPOP Li 0.60; F -0.60; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.968200214 1.04D-01 -2.74D-02 4 1 1 0 Virial theorem: -V/T = 2.003120 @ MULPOP Li 0.64; F -0.64; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.968958381 2.14D-02 -7.58D-04 4 1 1 0 Virial theorem: -V/T = 2.001401 @ MULPOP Li 0.64; F -0.64; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.969011975 3.82D-03 -5.36D-05 4 1 1 0 Virial theorem: -V/T = 2.001576 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 6 -106.969015175 8.06D-04 -3.20D-06 4 1 1 0 Virial theorem: -V/T = 2.001587 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 7 -106.969015289 1.67D-04 -1.14D-07 4 1 1 0 Virial theorem: -V/T = 2.001587 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 8 -106.969015294 4.27D-05 -4.97D-09 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 9 -106.969015295 5.39D-06 -3.54D-10 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 10 -106.969015295 1.12D-06 -8.27D-12 4 1 1 0 Virial theorem: -V/T = 2.001588 @ MULPOP Li 0.64; F -0.64; ----------------------------------------------------------------------------- @ 11 -106.969015295 3.31D-07 -2.13D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.969015294593 3.31D-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 -26.09420560 -2.46854194 -1.34897479 -0.46629420 -0.01163047 0.06264888 0.09971695 0.17885671 0.22219618 0.31628482 0.36806947 0.49597818 0.70840857 0.73794456 0.76704335 0.91642059 1.01188370 1.28597012 1.36446507 1.83200536 2.49646574 2.87400211 3.95928408 4.45826216 2 B1 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688 0.71147126 0.74207292 0.88296822 0.93982780 1.23134690 2.70463184 4.30069217 7.58086027 7.58301613 9.16528448 9.37729697 3 B2 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688 0.71147126 0.74207292 0.88296822 0.93982780 1.23134690 2.70463184 4.30069217 7.58086027 7.58301613 9.16528448 9.37729697 4 A2 0.22219618 0.70840857 0.76704335 2.49646574 7.58415562 9.08624639 E(LUMO) : -0.01163047 au (symmetry 1) - E(HOMO) : -0.44880624 au (symmetry 3) ------------------------------------------ gap : 0.43717577 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.575 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.969015294593 @ Nuclear repulsion: 7.941176470588 @ Electronic energy: -114.910191765181 @ Final gradient norm: 0.000000330932 Date and time (Linux) : Wed Oct 9 17:15:46 2019 Host name : nazare040.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 0.9998 -0.0175 0.0012 0.0254 0.0065 0.0667 2 Li :s -0.0004 0.0039 0.1057 -0.4359 -0.3595 0.4183 0.8689 3 Li :s 0.0011 -0.0065 -0.0097 0.0433 0.4038 0.0312 1.2865 4 Li :s 0.0002 -0.0003 -0.0515 0.2498 -0.9399 -0.1053 -2.8723 5 Li :pz 0.0030 -0.0902 0.1124 -0.4454 0.3177 0.0372 -0.3601 6 Li :pz -0.0015 0.0464 -0.0455 0.2366 0.0013 -0.8971 -0.3827 7 Li :pz -0.0012 0.0351 -0.0444 0.1882 0.2452 1.3244 0.3344 8 Li :dxx -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696 9 Li :dyy -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696 10 Li :dzz 0.0006 -0.0064 0.0037 -0.0049 -0.0184 0.0126 -0.0664 11 Li :dxx -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024 12 Li :dyy -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024 13 Li :dzz 0.0001 0.0005 -0.0003 0.0353 0.0212 -0.0842 0.4369 14 Li :fxxz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018 15 Li :fyyz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018 16 Li :fzzz 0.0002 0.0000 0.0009 0.0033 0.0003 0.0230 0.0226 17 F :s 0.9947 -0.0006 -0.0094 0.0035 0.0002 -0.0005 0.0019 18 F :s -0.0183 0.0080 0.9388 0.0701 0.0222 -0.0588 0.0384 19 F :s 0.0068 -0.0026 -0.0001 -0.0008 -0.0009 -0.0166 0.0218 20 F :s -0.0019 0.0237 0.0285 0.0138 0.0180 0.0845 -0.1818 21 F :pz -0.0006 -0.0055 -0.0131 0.9058 -0.0387 0.0064 0.0334 22 F :pz -0.0002 -0.0013 -0.0131 -0.0092 0.0015 0.0105 -0.0312 23 F :pz 0.0013 -0.0086 0.0016 0.0590 -0.0090 0.0056 0.0389 27 F :dxx 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154 28 F :dyy 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154 29 F :dzz 0.0028 -0.0008 0.0029 -0.0078 -0.0001 -0.0124 0.0183 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0552 0.0000 -0.0286 0.1448 0.1071 0.0000 0.0557 2 Li :s -0.7600 0.0000 0.3524 -0.0308 -0.4519 0.0000 0.5328 3 Li :s -0.6260 -0.0000 0.0144 0.6047 -0.1657 -0.0000 -0.4938 4 Li :s 1.5361 -0.0000 0.0726 -1.8175 -0.8214 -0.0000 -0.0236 5 Li :pz 0.6457 -0.0000 -1.4492 2.2876 -3.1055 -0.0000 -0.9011 6 Li :pz -1.8102 0.0000 2.7230 -1.7509 3.0228 0.0000 0.1355 7 Li :pz 0.5783 0.0000 -0.0891 -0.6860 0.7652 0.0000 0.4659 8 Li :dxx 0.0639 0.1152 0.1242 -0.1404 -0.2994 -0.6227 -0.1105 9 Li :dyy 0.0639 -0.1152 0.1242 -0.1404 -0.2994 0.6227 -0.1105 10 Li :dzz 0.0477 -0.0000 -0.1412 -0.3640 -0.0534 -0.0000 -0.1280 11 Li :dxx -0.3557 -0.5778 -0.3732 0.4416 0.5771 0.4054 0.1012 12 Li :dyy -0.3557 0.5778 -0.3732 0.4416 0.5771 -0.4054 0.1012 13 Li :dzz 0.2102 -0.0000 0.5920 0.9378 0.2475 -0.0000 -0.4869 14 Li :fxxz 0.0751 0.0264 -0.0803 0.0981 -0.1318 0.2634 0.4055 15 Li :fyyz 0.0751 -0.0264 -0.0803 0.0981 -0.1318 -0.2634 0.4055 16 Li :fzzz 0.0891 -0.0000 -0.1376 0.0869 -0.2288 -0.0000 -0.4230 17 F :s 0.0016 -0.0000 -0.0155 -0.0068 -0.0085 0.0000 -0.0525 18 F :s 0.0731 -0.0000 -0.2345 -0.1486 0.0886 0.0000 -0.1495 19 F :s 0.0195 -0.0000 0.1234 0.0700 -0.0272 -0.0000 -0.1201 20 F :s -0.1793 0.0000 -0.8286 -0.6076 0.6303 0.0000 2.2123 21 F :pz -0.1351 0.0000 -0.0589 0.0605 -0.2927 -0.0000 0.2357 22 F :pz -0.0089 -0.0000 0.0727 -0.0165 0.1275 0.0000 0.1284 23 F :pz 0.0334 -0.0000 -0.2410 -0.0469 -0.4232 -0.0000 -0.6626 24 F :dxx 0.0020 -0.0005 0.0133 0.0080 -0.0012 0.0011 -0.0052 25 F :dyy 0.0020 0.0005 0.0133 0.0080 -0.0012 -0.0011 -0.0052 26 F :dzz 0.0013 0.0000 0.0114 0.0046 -0.0018 0.0000 -0.0066 27 F :dxx 0.0116 -0.0018 0.0916 0.0492 -0.0205 -0.0008 -0.1082 28 F :dyy 0.0116 0.0018 0.0916 0.0492 -0.0205 0.0008 -0.1082 29 F :dzz 0.0187 -0.0000 0.0961 0.0634 -0.0329 -0.0000 -0.0911 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 -0.0000 2 Li :px 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000 3 Li :px 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 0.0000 4 Li :dxz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 -0.0000 5 Li :dxz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000 6 Li :fxxx 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041 7 Li :fxyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124 8 Li :fxzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000 9 F :px -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000 10 F :px 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 -0.0000 11 F :px -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000 13 F :dxz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000 14 F :fxxx -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001 15 F :fxyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003 16 F :fxzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000 Orbital 8 9 10 11 1 Li :px -2.5135 5.2702 -0.3873 0.5393 2 Li :px 0.7454 -1.3926 -0.0671 -0.3680 3 Li :px 1.1274 -2.4138 0.2097 -0.1798 4 Li :dxz -0.7687 -0.3430 -0.2782 0.4967 5 Li :dxz 0.1861 0.0207 -0.4532 -0.0519 6 Li :fxxx 0.2922 -0.3461 0.0533 -0.0284 7 Li :fxyy 0.2922 -0.3461 0.0533 -0.0284 8 Li :fxzz -0.4779 -0.7010 -0.3815 0.2974 9 F :px 0.2602 0.1280 -0.2255 0.2096 10 F :px 0.0705 0.0106 -1.5086 -0.0959 11 F :px 0.3749 0.2886 2.1223 -0.6644 12 F :dxz 0.0141 0.0083 0.0061 -0.0061 13 F :dxz -0.0133 -0.0200 0.0461 1.0818 14 F :fxxx -0.0063 -0.0018 0.1030 0.0121 15 F :fxyy -0.0063 -0.0018 0.1030 0.0121 16 F :fxzz -0.0050 0.0002 0.1031 0.0113 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 0.0000 2 Li :py 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000 3 Li :py 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 -0.0000 4 Li :dyz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 0.0000 5 Li :dyz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000 6 Li :fxxy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124 7 Li :fyyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041 8 Li :fyzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000 9 F :py -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000 10 F :py 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 0.0000 11 F :py -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000 13 F :dyz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000 14 F :fxxy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003 15 F :fyyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001 16 F :fyzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000 Orbital 8 9 10 11 1 Li :py -2.5135 5.2702 -0.3873 0.5393 2 Li :py 0.7454 -1.3926 -0.0671 -0.3680 3 Li :py 1.1274 -2.4138 0.2097 -0.1798 4 Li :dyz -0.7687 -0.3430 -0.2782 0.4967 5 Li :dyz 0.1861 0.0207 -0.4532 -0.0519 6 Li :fxxy 0.2922 -0.3461 0.0533 -0.0284 7 Li :fyyy 0.2922 -0.3461 0.0533 -0.0284 8 Li :fyzz -0.4779 -0.7010 -0.3815 0.2974 9 F :py 0.2602 0.1280 -0.2255 0.2096 10 F :py 0.0705 0.0106 -1.5086 -0.0959 11 F :py 0.3749 0.2886 2.1223 -0.6644 12 F :dyz 0.0141 0.0083 0.0061 -0.0061 13 F :dyz -0.0133 -0.0200 0.0461 1.0818 14 F :fxxy -0.0063 -0.0018 0.1030 0.0121 15 F :fyyy -0.0063 -0.0018 0.1030 0.0121 16 F :fyzz -0.0050 0.0002 0.1031 0.0113 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2303 -1.2454 0.7573 -0.0729 0.0271 0.0234 2 Li :dxy 1.1556 0.8108 -0.4322 -0.0104 -0.0135 0.0067 3 Li :fxyz -0.0528 0.5267 0.8452 -0.1827 0.0313 0.0632 4 F :dxy 0.0010 0.0021 0.0049 -0.0122 -0.0156 1.1617 5 F :dxy 0.0036 -0.0016 0.0187 1.0219 0.0026 -0.5897 6 F :fxyz -0.0004 0.0008 -0.0002 -0.0010 1.0006 0.0161 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:15:46 2019 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0942 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4685 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2524146191673111 Iter. 1: Coupled cluster CC2 energy : -107.2521797820760838 Iter. 2: Coupled cluster CC2 energy : -107.2559441153308484 Iter. 3: Coupled cluster CC2 energy : -107.2575395169109100 Iter. 4: Coupled cluster CC2 energy : -107.2574953078311353 Iter. 5: Coupled cluster CC2 energy : -107.2574618271504789 Iter. 6: Coupled cluster CC2 energy : -107.2575251932363614 Iter. 7: Coupled cluster CC2 energy : -107.2575352261254267 Iter. 8: Coupled cluster CC2 energy : -107.2575320812769348 Iter. 9: Coupled cluster CC2 energy : -107.2575320899842666 CC2 energy converged to within 0.10D-07 is -107.257532089984 Final 2-norm of the CC vector function: 4.50976090D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total MP2 energy: -107.2524146192 Total CC2 energy: -107.2575320900 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1894991460 5.1565340697 2 0.2351077586 6.3976075508 3 0.2386628556 6.4943466612 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.068032943969328 @@ 1 2 -107.022424331354202 @@ 1 3 -107.018869234354440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2048 % Double Excitation Contribution : 8.7952 % ||T1||/||T2|| : 3.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.881368 | | 1 1 | 2 2 | 30 | | -0.302063 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.083384 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.078659 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067558 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.092854 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.063591 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.092854 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.063591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5639 % Double Excitation Contribution : 8.4361 % ||T1||/||T2|| : 3.2945 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 | 57 | | -0.602101 | | 2 2 | 2 1 | 58 | | 0.282985 | | 3 3 | 1 1 | 72 | | 0.602101 | | 3 3 | 2 1 | 73 | | -0.282985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063921 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077631 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.060210 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060210 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063921 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.077631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191378 Printed all double excitations greater than 0.058090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2377 % Double Excitation Contribution : 9.7623 % ||T1||/||T2|| : 3.0403 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 | 57 | | 0.613286 | | 2 2 | 2 1 | 58 | | -0.258687 | | 3 3 | 1 1 | 72 | | 0.613286 | | 3 3 | 2 1 | 73 | | -0.258687 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.063773 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.077702 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.080719 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066700 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066700 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063773 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.077702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.189987 Printed all double excitations greater than 0.062489 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881477715 5.1197612985 2 0.2317374017 6.3058954724 3 0.2344958635 6.3809570386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.069384318486428 @@ 1 2 -107.025794688322691 @@ 1 3 -107.023036226437526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6396 % Double Excitation Contribution (+/-): 1.2134 % / 2.1469 % ||T1||/||T2|| : 5.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.897596 | | 1 1 | 2 2 | 30 | | -0.320219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.039164 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.043415 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.047152 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.043415 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.047152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0185 % Double Excitation Contribution (+/-): 1.2401 % / 1.7414 % ||T1||/||T2|| : 5.7044 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 | 57 | | 0.606870 | | 2 2 | 2 1 | 58 | | -0.300816 | | 3 3 | 1 1 | 72 | | 0.606870 | | 3 3 | 2 1 | 73 | | -0.300816 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.035950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196996 Printed all double excitations greater than 0.034534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8764 % Double Excitation Contribution (+/-): 0.9418 % / 2.1819 % ||T1||/||T2|| : 5.5690 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 | 57 | | 0.615790 | | 2 2 | 2 1 | 58 | | -0.293408 | | 3 3 | 1 1 | 72 | | -0.615790 | | 3 3 | 2 1 | 73 | | 0.293408 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.039978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035348 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726927195 4.6992079415 2 0.2523235428 6.8660728682 3 0.2568219324 6.9884802752 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.084839370449743 @@ 2 2 -107.005208547189866 @@ 2 3 -107.000710157615032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9349 % Double Excitation Contribution : 9.0651 % ||T1||/||T2|| : 3.1672 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 | 31 | | 0.878029 | | 1 2 | 2 1 | 32 | | -0.305385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.068602 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070515 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.106321 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072401 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.092570 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.068999 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.068640 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.063625 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | 0.060595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4074 % Double Excitation Contribution : 8.5926 % ||T1||/||T2|| : 3.2616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.845155 | | 2 1 | 2 2 | 17 | | -0.410933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 22 1 1 | 3 22 | 1347 | -0.059437 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091021 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061687 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.089133 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061608 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.074892 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.071539 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.064665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.058626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4992 % Double Excitation Contribution : 8.5008 % ||T1||/||T2|| : 3.2808 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 | 31 | | 0.250199 | | 1 2 | 2 1 | 32 | | 0.767953 | | 1 2 | 3 1 | 33 | | -0.440760 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.094574 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065880 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058312 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723198131 4.6890606409 2 0.2515697943 6.8455623292 3 0.2542241817 6.9177918850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.085212276898602 @@ 2 2 -107.005962295653134 @@ 2 3 -107.003307908237218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6365 % Double Excitation Contribution (+/-): 1.0830 % / 2.2805 % ||T1||/||T2|| : 5.3601 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 | 31 | | 0.899586 | | 1 2 | 2 1 | 32 | | -0.323525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.053651 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.037096 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.043651 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.047366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8057 % Double Excitation Contribution (+/-): 1.0535 % / 2.1408 % ||T1||/||T2|| : 5.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.847477 | | 2 1 | 2 2 | 17 | | -0.420809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.039709 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044927 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041103 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044612 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | 0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196780 Printed all double excitations greater than 0.035745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8286 % Double Excitation Contribution (+/-): 1.0328 % / 2.1386 % ||T1||/||T2|| : 5.5255 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 | 31 | | 0.264461 | | 1 2 | 2 1 | 32 | | 0.759931 | | 1 2 | 3 1 | 33 | | -0.447379 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.043254 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726927195 4.6992079415 2 0.2523235428 6.8660728682 3 0.2568219324 6.9884802752 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.084839370449757 @@ 3 2 -107.005208547189866 @@ 3 3 -107.000710157615060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9349 % Double Excitation Contribution : 9.0651 % ||T1||/||T2|| : 3.1672 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 | 37 | | 0.878029 | | 1 3 | 2 1 | 38 | | -0.305385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | 0.060595 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.092570 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.063625 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.068602 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070515 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.106321 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.068999 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.068640 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4074 % Double Excitation Contribution : 8.5926 % ||T1||/||T2|| : 3.2616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.845155 | | 3 1 | 2 2 | 17 | | -0.410933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.089133 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.061608 | | 3 1 1 1 | 3 22 2 1 | 18 22 | 1362 | -0.059437 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091021 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.061687 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.074892 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.071539 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.064665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.191214 Printed all double excitations greater than 0.058626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4992 % Double Excitation Contribution : 8.5008 % ||T1||/||T2|| : 3.2808 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 | 37 | | 0.250199 | | 1 3 | 2 1 | 38 | | 0.767953 | | 1 3 | 3 1 | 39 | | -0.440760 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079756 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.094574 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058312 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723198131 4.6890606409 2 0.2515697943 6.8455623292 3 0.2542241817 6.9177918850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.085212276898616 @@ 3 2 -107.005962295653134 @@ 3 3 -107.003307908237232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6365 % Double Excitation Contribution (+/-): 1.0830 % / 2.2805 % ||T1||/||T2|| : 5.3601 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 | 37 | | 0.899586 | | 1 3 | 2 1 | 38 | | -0.323525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.047366 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.053651 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.037096 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.043651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8057 % Double Excitation Contribution (+/-): 1.0535 % / 2.1408 % ||T1||/||T2|| : 5.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.847477 | | 3 1 | 2 2 | 17 | | -0.420809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.044612 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039709 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.044927 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | 0.036149 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196780 Printed all double excitations greater than 0.035745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8286 % Double Excitation Contribution (+/-): 1.0328 % / 2.1386 % ||T1||/||T2|| : 5.5255 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 | 37 | | 0.264461 | | 1 3 | 2 1 | 38 | | 0.759931 | | 1 3 | 3 1 | 39 | | -0.447379 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039251 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.043254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.035617 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351073657 6.3975968577 2 0.2364142366 6.4331586237 3 0.3108218334 8.4578923289 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.022424724317986 @@ 4 2 -107.021117853424244 @@ 4 3 -106.946710256605243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0678 % Double Excitation Contribution : 8.9322 % ||T1||/||T2|| : 3.1930 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 | 28 | | 0.600376 | | 2 3 | 2 1 | 29 | | -0.282177 | | 3 2 | 1 1 | 13 | | 0.600558 | | 3 2 | 2 1 | 14 | | -0.282266 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.064699 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.072784 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072763 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190859 Printed all double excitations greater than 0.059774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3677 % Double Excitation Contribution : 8.6323 % ||T1||/||T2|| : 3.2534 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 | 28 | | 0.603318 | | 2 3 | 2 1 | 29 | | -0.280017 | | 3 2 | 1 1 | 13 | | -0.603045 | | 3 2 | 2 1 | 14 | | 0.279893 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064785 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072414 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072449 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.064816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.191173 Printed all double excitations greater than 0.058762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8700 % Double Excitation Contribution : 9.1300 % ||T1||/||T2|| : 3.1548 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 | 28 | | 0.292444 | | 2 3 | 2 1 | 29 | | 0.591311 | | 3 2 | 1 1 | 13 | | 0.292237 | | 3 2 | 2 1 | 14 | | 0.590899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.070750 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.062864 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.070803 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.062911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.190652 Printed all double excitations greater than 0.060432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2344974372 6.3809998609 2 0.2361811763 6.4268167306 3 0.3106853572 8.4541786237 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.023034652749033 @@ 4 2 -107.021350913715324 @@ 4 3 -106.946846732764797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8763 % Double Excitation Contribution (+/-): 0.9418 % / 2.1819 % ||T1||/||T2|| : 5.5690 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 | 28 | | 0.615746 | | 2 3 | 2 1 | 29 | | -0.293376 | | 3 2 | 1 1 | 13 | | 0.615852 | | 3 2 | 2 1 | 14 | | -0.293427 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036713 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7394 % Double Excitation Contribution (+/-): 0.9685 % / 2.2921 % ||T1||/||T2|| : 5.4469 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 | 28 | | 0.620617 | | 2 3 | 2 1 | 29 | | -0.288049 | | 3 2 | 1 1 | 13 | | -0.620444 | | 3 2 | 2 1 | 14 | | 0.287973 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037502 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4967 % Double Excitation Contribution (+/-): 1.1361 % / 2.3673 % ||T1||/||T2|| : 5.2483 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 | 28 | | 0.305774 | | 2 3 | 2 1 | 29 | | 0.606278 | | 3 2 | 1 1 | 13 | | 0.305308 | | 3 2 | 2 1 | 14 | | 0.605346 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008258 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014163 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010678 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.035815 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008563 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016588 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.025002 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012083 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012467 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010352 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010827 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008304 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008932 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010532 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011373 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.027534 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011565 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018042 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018270 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011557 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012615 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.010507 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.011923 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.020771 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023243 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.021153 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023066 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.015326 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.016364 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.019433 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.020852 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.020507 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018334 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.028056 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.031777 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007744 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013671 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014565 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020681 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021995 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012154 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013267 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020698 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007695 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008721 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008845 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011593 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.022856 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020537 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012103 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012489 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010363 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010838 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008314 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008943 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010549 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011391 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013288 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020730 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008268 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014186 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.010520 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011937 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.020805 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023281 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.021187 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023104 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.015350 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.016389 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.022883 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020572 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.035876 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008579 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016613 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.025040 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010695 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007706 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008735 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008860 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011612 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.019463 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.020884 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011585 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018298 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012635 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012175 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.027575 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.020534 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018362 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.031831 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.007758 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014587 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.022029 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018069 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.028104 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013694 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011575 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196465 Printed all double excitations greater than 0.007487 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2575320899842666 Iter. 1: Coupled cluster CCSD energy : -107.2434950055987031 Iter. 2: Coupled cluster CCSD energy : -107.2468336549435008 Iter. 3: Coupled cluster CCSD energy : -107.2489629618306566 Iter. 4: Coupled cluster CCSD energy : -107.2487281588250028 Iter. 5: Coupled cluster CCSD energy : -107.2486092120589376 Iter. 6: Coupled cluster CCSD energy : -107.2485860577951655 Iter. 7: Coupled cluster CCSD energy : -107.2485729435359048 Iter. 8: Coupled cluster CCSD energy : -107.2485634775757433 Iter. 9: Coupled cluster CCSD energy : -107.2485647437907090 Iter. 10: Coupled cluster CCSD energy : -107.2485648672131049 Iter. 11: Coupled cluster CCSD energy : -107.2485651817771100 Iter. 12: Coupled cluster CCSD energy : -107.2485652289725664 Iter. 13: Coupled cluster CCSD energy : -107.2485651644666831 Iter. 14: Coupled cluster CCSD energy : -107.2485651161466791 Iter. 15: Coupled cluster CCSD energy : -107.2485651087823868 CCSD energy converged to within 0.10D-07 is -107.248565108782 Final 2-norm of the CC vector function: 1.90273692D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2575320900 Total CCSD energy: -107.2485651088 +--------------------------------------------+ ! 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: 8890 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 0.2308238160 6.2810355433 2 0.2713272676 7.3831905254 3 0.2860396295 7.7835342577 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.017741292733874 @@ 1 2 -106.977237841178706 @@ 1 3 -106.962525479279137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1118 % Double Excitation Contribution : 4.8882 % ||T1||/||T2|| : 4.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.876582 | | 1 1 | 2 2 | 30 | | -0.346863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.053452 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.061596 | | 1 1 1 1 | 10 1 2 2 | 38 29 | 732 | 0.046510 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.063336 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056772 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.050493 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056772 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.050493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195051 Printed all double excitations greater than 0.044219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0752 % Double Excitation Contribution : 4.9248 % ||T1||/||T2|| : 4.3938 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 | 57 | | -0.586523 | | 2 2 | 2 1 | 58 | | 0.320989 | | 3 3 | 1 1 | 72 | | 0.586523 | | 3 3 | 2 1 | 73 | | -0.320989 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.054304 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | -0.045797 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.054304 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.045797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195013 Printed all double excitations greater than 0.044384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9199 % Double Excitation Contribution : 5.0801 % ||T1||/||T2|| : 4.3226 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 | 57 | | 0.622168 | | 2 2 | 2 1 | 58 | | -0.270329 | | 3 3 | 1 1 | 72 | | 0.622168 | | 3 3 | 2 1 | 73 | | -0.270329 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.053440 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047856 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053440 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045078 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.2264368801 6.1616609436 2 0.2641352145 7.1874848047 3 0.2687729338 7.3136835674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.022128228685659 @@ 1 2 -106.984429894298742 @@ 1 3 -106.979792174962640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3614 % Double Excitation Contribution (+/-): 0.4702 % / 1.1684 % ||T1||/||T2|| : 7.7476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.870419 | | 1 1 | 2 2 | 30 | | -0.364733 | | 1 1 | 4 2 | 32 | | 0.228990 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.028971 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.031310 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.028372 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.028372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4823 % Double Excitation Contribution (+/-): 0.5315 % / 0.9862 % ||T1||/||T2|| : 8.0553 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 | 57 | | 0.572807 | | 2 2 | 2 1 | 58 | | -0.336110 | | 3 3 | 1 1 | 72 | | 0.572807 | | 3 3 | 2 1 | 73 | | -0.336110 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005159 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006586 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005719 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009184 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005285 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007052 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.005260 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.005167 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011315 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012776 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006725 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007897 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.013036 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014828 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008735 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009754 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009864 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011533 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005868 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006777 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.013093 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.015843 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007657 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.009186 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005159 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006586 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005719 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009184 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005285 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007052 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.005260 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.005167 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.011315 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012776 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006725 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007897 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.013036 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.014828 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008735 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009754 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009864 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011533 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005868 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006777 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.013093 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.015843 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007657 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.009186 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005727 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020038 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013590 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.005823 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021915 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.004946 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009791 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008160 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012017 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.006455 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015821 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013162 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018343 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015905 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009038 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010272 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013992 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016601 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013162 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.010651 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011815 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007741 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006013 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006250 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007620 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008934 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018343 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015905 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011815 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007741 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009828 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009038 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010272 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006013 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006250 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013992 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016601 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007620 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008934 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005727 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020038 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013590 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.005823 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021915 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004946 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009791 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008160 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012017 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.006455 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006909 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007454 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007454 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006909 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007454 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.004928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4087 % Double Excitation Contribution (+/-): 0.3822 % / 1.2091 % ||T1||/||T2|| : 7.8640 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 | 57 | | 0.588655 | | 2 2 | 2 1 | 58 | | -0.331643 | | 3 3 | 1 1 | 72 | | -0.588655 | | 3 3 | 2 1 | 73 | | 0.331643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005126 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006974 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005735 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009572 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005357 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005552 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.011207 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013328 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006227 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008006 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012986 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.015445 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008202 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009883 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009921 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011972 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005553 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006819 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.013268 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.016362 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007350 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.009146 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.005126 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006974 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005735 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009572 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005357 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005552 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.011207 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013328 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006227 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008006 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012986 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.015445 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008202 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009883 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.009921 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.011972 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | 0.005553 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.006819 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013268 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016362 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007350 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009146 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006143 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.021089 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.014088 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006050 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022646 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | 0.005081 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010055 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008185 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011959 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005854 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.018651 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.015424 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014469 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021793 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.005694 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008846 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.011282 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014132 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017512 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.015424 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.012165 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006880 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013535 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005390 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007085 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007222 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009236 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014469 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021793 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006880 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013535 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010699 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.005694 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008846 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.011282 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005390 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007085 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014132 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017512 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007222 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009236 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006143 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.021089 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.014088 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006050 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022646 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | -0.005081 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010055 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008185 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011959 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005854 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007117 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007666 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007564 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007117 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007564 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.005046 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2129936148 5.7958510861 2 0.2891111851 7.8671155360 3 0.2941643466 8.0046190573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.035571494000280 @@ 2 2 -106.959453923723999 @@ 2 3 -106.954400762141660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9589 % Double Excitation Contribution : 5.0411 % ||T1||/||T2|| : 4.3402 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 | 31 | | 0.874665 | | 1 2 | 2 1 | 32 | | -0.349149 | | 1 2 | 4 1 | 34 | | 0.204686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.072113 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067160 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057068 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.048347 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.050821 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | 0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1005 % Double Excitation Contribution : 4.8995 % ||T1||/||T2|| : 4.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.821078 | | 2 1 | 2 2 | 17 | | -0.467365 | | 2 1 | 3 2 | 18 | | 0.208548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.055314 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.048278 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.053430 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047739 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.045756 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.054614 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.058622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1183 % Double Excitation Contribution : 4.8817 % ||T1||/||T2|| : 4.4141 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 | 31 | | 0.299845 | | 1 2 | 2 1 | 32 | | 0.726089 | | 1 2 | 3 1 | 33 | | -0.491936 | | 1 2 | 6 1 | 36 | | 0.201909 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.060970 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058494 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.046639 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.044608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2107020170 5.7334935380 2 0.2866570649 7.8003355293 3 0.2899720923 7.8905420142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.037863091795316 @@ 2 2 -106.961908043890674 @@ 2 3 -106.958593016465244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3260 % Double Excitation Contribution (+/-): 0.4304 % / 1.2436 % ||T1||/||T2|| : 7.6639 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 | 31 | | 0.875393 | | 1 2 | 2 1 | 32 | | -0.372749 | | 1 2 | 4 1 | 34 | | 0.227009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035363 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.033484 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.028714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3979 % Double Excitation Contribution (+/-): 0.4099 % / 1.1923 % ||T1||/||T2|| : 7.8369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.799387 | | 2 1 | 2 2 | 17 | | -0.473961 | | 2 1 | 3 2 | 18 | | 0.222108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026066 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026127 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.026256 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.028603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3894 % Double Excitation Contribution (+/-): 0.4090 % / 1.2017 % ||T1||/||T2|| : 7.8159 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 | 31 | | 0.322948 | | 1 2 | 2 1 | 32 | | 0.692250 | | 1 2 | 3 1 | 33 | | -0.488385 | | 1 2 | 6 1 | 36 | | 0.228451 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.027057 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025382 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.2129936148 5.7958510861 2 0.2891111851 7.8671155360 3 0.2941643466 8.0046190573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.035571494000280 @@ 3 2 -106.959453923723999 @@ 3 3 -106.954400762141660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9589 % Double Excitation Contribution : 5.0411 % ||T1||/||T2|| : 4.3402 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 | 37 | | 0.874665 | | 1 3 | 2 1 | 38 | | -0.349149 | | 1 3 | 4 1 | 40 | | 0.204686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | 0.049009 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057068 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.050821 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.072113 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.048347 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1005 % Double Excitation Contribution : 4.8995 % ||T1||/||T2|| : 4.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.821078 | | 3 1 | 2 2 | 17 | | -0.467365 | | 3 1 | 3 2 | 18 | | 0.208548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.053430 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047739 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.055314 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.048278 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.045756 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.054614 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.058622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1183 % Double Excitation Contribution : 4.8817 % ||T1||/||T2|| : 4.4141 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 | 37 | | 0.299845 | | 1 3 | 2 1 | 38 | | 0.726089 | | 1 3 | 3 1 | 39 | | -0.491936 | | 1 3 | 6 1 | 42 | | 0.201909 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.046639 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.044608 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.060970 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195057 Printed all double excitations greater than 0.044189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.2107020170 5.7334935380 2 0.2866570649 7.8003355293 3 0.2899720923 7.8905420142 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.037863091795330 @@ 3 2 -106.961908043890674 @@ 3 3 -106.958593016465244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3260 % Double Excitation Contribution (+/-): 0.4304 % / 1.2436 % ||T1||/||T2|| : 7.6639 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 | 37 | | 0.875393 | | 1 3 | 2 1 | 38 | | -0.372749 | | 1 3 | 4 1 | 40 | | 0.227009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.028714 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035363 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.033484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198319 Printed all double excitations greater than 0.025877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3979 % Double Excitation Contribution (+/-): 0.4099 % / 1.1923 % ||T1||/||T2|| : 7.8369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.799387 | | 3 1 | 2 2 | 17 | | -0.473961 | | 3 1 | 3 2 | 18 | | 0.222108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.026127 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.026066 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.026256 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.028603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3894 % Double Excitation Contribution (+/-): 0.4090 % / 1.2017 % ||T1||/||T2|| : 7.8159 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 | 37 | | 0.322948 | | 1 3 | 2 1 | 38 | | 0.692250 | | 1 3 | 3 1 | 39 | | -0.488385 | | 1 3 | 6 1 | 42 | | 0.228451 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.027057 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025382 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.2713270872 7.3831856166 2 0.2725380974 7.4161388790 3 0.3537830724 9.6269271098 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.977238021574095 @@ 4 2 -106.976027011426638 @@ 4 3 -106.894782036393281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8952 % Double Excitation Contribution : 5.1048 % ||T1||/||T2|| : 4.3115 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 | 28 | | 0.585968 | | 2 3 | 2 1 | 29 | | -0.320675 | | 3 2 | 1 1 | 13 | | 0.585968 | | 3 2 | 2 1 | 14 | | -0.320675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.045316 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048464 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048464 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1171 % Double Excitation Contribution : 4.8829 % ||T1||/||T2|| : 4.4136 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 | 28 | | 0.587913 | | 2 3 | 2 1 | 29 | | -0.319641 | | 3 2 | 1 1 | 13 | | -0.587910 | | 3 2 | 2 1 | 14 | | 0.319639 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.045267 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047613 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047614 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.045268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0762 % Double Excitation Contribution : 4.9238 % ||T1||/||T2|| : 4.3943 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 | 28 | | 0.349836 | | 2 3 | 2 1 | 29 | | 0.573021 | | 3 2 | 1 1 | 13 | | 0.349727 | | 3 2 | 2 1 | 14 | | 0.572841 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046819 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044379 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.2687727347 7.3136781478 2 0.2721866416 7.4065752820 3 0.3531496707 9.6096913719 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.979792374129573 @@ 4 2 -106.976378467160302 @@ 4 3 -106.895415438123749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.3823 % / 1.2090 % ||T1||/||T2|| : 7.8641 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 | 28 | | 0.588676 | | 2 3 | 2 1 | 29 | | -0.331588 | | 3 2 | 1 1 | 13 | | 0.588674 | | 3 2 | 2 1 | 14 | | -0.331589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007117 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007117 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007565 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007667 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007667 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007565 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.005553 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014328 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006049 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022739 | | 4 1 1 1 | 1 27 2 1 | 7 27 | (-) 5195 | -0.005050 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008299 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013022 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008474 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012091 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005924 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005884 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011208 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013326 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012987 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.015446 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009923 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011973 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.013270 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.016362 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009666 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014471 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019176 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008846 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011042 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014133 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017419 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006226 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008005 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008201 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009880 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005553 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006817 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.007349 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009142 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005519 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006876 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010560 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005389 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006792 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007220 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009094 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005127 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006974 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005736 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009573 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005127 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006974 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005736 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009573 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010356 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.011897 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023708 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.005750 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005356 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005264 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006645 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005553 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011208 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013326 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012987 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015446 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009923 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011973 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013270 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016362 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.011897 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023708 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.005750 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014328 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006049 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022739 | | 4 2 1 2 | 4 2 2 1 | 10 58 | (-) 6500 | -0.005050 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006226 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008005 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008201 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009880 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005553 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006817 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005264 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006645 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013021 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008474 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012091 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005923 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005884 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008299 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005356 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007349 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009142 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009666 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019176 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011042 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017419 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010356 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005519 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010560 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006792 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009094 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014471 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006876 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008846 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005389 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014133 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.005046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3419 % Double Excitation Contribution (+/-): 0.3923 % / 1.2659 % ||T1||/||T2|| : 7.7012 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 | 28 | | 0.597214 | | 2 3 | 2 1 | 29 | | -0.325215 | | 3 2 | 1 1 | 13 | | -0.597228 | | 3 2 | 2 1 | 14 | | 0.325222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007242 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007242 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007707 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007707 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007707 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007707 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.005628 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014634 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.006167 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.023140 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008570 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013343 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008427 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011923 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.006462 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005441 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.011329 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013475 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013104 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.015599 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.010024 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.012105 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.013416 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.016553 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.009950 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015118 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019590 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009188 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011160 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014564 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.017591 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006071 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007824 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.008000 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009650 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.005404 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.006646 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007156 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008914 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005640 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007058 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010527 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005551 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006650 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007249 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008819 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005200 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.007081 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005808 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009699 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.005200 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007081 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005808 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009699 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012279 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.013043 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024574 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006035 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005239 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007157 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.007585 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.005627 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011329 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013475 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013104 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.015599 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010024 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.012105 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.013416 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.016553 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013043 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024573 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.006035 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014633 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006167 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023140 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006071 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007824 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008000 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009649 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005404 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006646 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007157 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007584 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013343 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008427 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011923 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006461 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005441 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008571 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005238 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.007156 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008914 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009950 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019589 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011160 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.017590 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012278 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005640 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010527 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006650 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008819 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015118 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007058 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009188 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005550 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014563 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.005151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3201 % Double Excitation Contribution (+/-): 0.4343 % / 1.2456 % ||T1||/||T2|| : 7.6503 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 | 28 | | 0.366457 | | 2 3 | 2 1 | 29 | | 0.573787 | | 3 2 | 1 1 | 13 | | 0.366739 | | 3 2 | 2 1 | 14 | | 0.574257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006947 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006941 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007401 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007464 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007458 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007395 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008620 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014946 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023097 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005635 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.014137 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.005870 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022021 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006956 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007759 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007226 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008454 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006211 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007415 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008467 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010376 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013050 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007044 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011524 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012273 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005263 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006408 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009655 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011629 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005435 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.010732 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013127 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012815 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.015563 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009699 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011772 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.013041 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.016143 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009983 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008815 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.014670 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018678 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008763 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.011013 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013600 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016848 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006052 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006057 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006461 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.008356 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015216 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006786 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005636 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009410 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011572 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011104 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.006951 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007753 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007221 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008448 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006206 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007410 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008460 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010368 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.008351 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015204 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008613 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014934 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005431 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.010723 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013117 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012804 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.015551 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009691 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011762 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011564 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011094 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023078 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.005630 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.014125 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.005865 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022003 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006780 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005632 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009402 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.013030 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.016130 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007038 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012263 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006403 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011619 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006456 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013039 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009975 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.008807 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018662 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.011004 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016834 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011515 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.014657 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005259 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008755 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009648 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.005184 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2485651087823868 Iter. 1: Coupled cluster CC3 energy : -107.2584086988932484 Iter. 2: Coupled cluster CC3 energy : -107.2576875120220024 Iter. 3: Coupled cluster CC3 energy : -107.2578265371246431 Iter. 4: Coupled cluster CC3 energy : -107.2579253923597093 Iter. 5: Coupled cluster CC3 energy : -107.2579451893679590 Iter. 6: Coupled cluster CC3 energy : -107.2579345742069421 Iter. 7: Coupled cluster CC3 energy : -107.2579349436101950 Iter. 8: Coupled cluster CC3 energy : -107.2579363271371165 Iter. 9: Coupled cluster CC3 energy : -107.2579360046727146 Iter. 10: Coupled cluster CC3 energy : -107.2579361290785442 Iter. 11: Coupled cluster CC3 energy : -107.2579361626722374 Iter. 12: Coupled cluster CC3 energy : -107.2579361249925398 Iter. 13: Coupled cluster CC3 energy : -107.2579361252272463 CC3 energy converged to within 0.10D-07 is -107.257936125227 Final 2-norm of the CC vector function: 2.29593312D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2485651088 Total CC3 energy: -107.2579361252 +--------------------------------------------+ ! 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: 8890 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= 0.286040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2254768110 6.1355361349 2 0.2687874125 7.3140775534 3 0.2788463194 7.5877943337 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.032459314214677 @@ 1 2 -106.989148712687523 @@ 1 3 -106.979089805792981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8808 % Double Excitation Contribution : 10.1192 % ||T1||/||T2|| : 2.9803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.854616 | | 1 1 | 2 2 | 30 | | -0.332206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089650 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086704 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067819 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101515 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.189611 Printed all double excitations greater than 0.063621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8542 % Double Excitation Contribution : 9.1458 % ||T1||/||T2|| : 3.1518 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 | 57 | | -0.571573 | | 2 2 | 2 1 | 58 | | 0.317663 | | 3 3 | 1 1 | 72 | | 0.571573 | | 3 3 | 2 1 | 73 | | -0.317663 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065159 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081567 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065159 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.190635 Printed all double excitations greater than 0.060484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8865 % Double Excitation Contribution : 11.1135 % ||T1||/||T2|| : 2.8281 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 | 57 | | 0.594233 | | 2 2 | 2 1 | 58 | | -0.280220 | | 3 3 | 1 1 | 72 | | 0.594233 | | 3 3 | 2 1 | 73 | | -0.280220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066765 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.082846 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.083416 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.073749 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.073749 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066765 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.188559 Printed all double excitations greater than 0.066674 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= 0.278846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225510 6.136440 2 0.268806 7.314581 3 0.278895 7.589117 Converged root to diff. -0.000049 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.979041197605213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9211 % Double Excitation Contribution : 10.0789 % ||T1||/||T2|| : 2.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.854821 | | 1 1 | 2 2 | 30 | | -0.332247 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089418 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086578 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067822 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.101240 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.101240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.189653 Printed all double excitations greater than 0.063495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8809 % Double Excitation Contribution : 9.1191 % ||T1||/||T2|| : 3.1569 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 | 57 | | -0.571641 | | 2 2 | 2 1 | 58 | | 0.317746 | | 3 3 | 1 1 | 72 | | 0.571641 | | 3 3 | 2 1 | 73 | | -0.317746 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064991 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081420 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064991 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.190663 Printed all double excitations greater than 0.060396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9332 % Double Excitation Contribution : 11.0668 % ||T1||/||T2|| : 2.8348 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 | 57 | | 0.594390 | | 2 2 | 2 1 | 58 | | -0.280281 | | 3 3 | 1 1 | 72 | | 0.594390 | | 3 3 | 2 1 | 73 | | -0.280281 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066565 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.082671 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.083068 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.073547 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.073547 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066565 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.082671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.188609 Printed all double excitations greater than 0.066534 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= 0.268806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225562 6.137845 2 0.268832 7.315280 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.989104538340698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9756 % Double Excitation Contribution : 10.0244 % ||T1||/||T2|| : 2.9959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.855095 | | 1 1 | 2 2 | 30 | | -0.332336 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.089101 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.086410 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067828 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.100857 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.100857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.189711 Printed all double excitations greater than 0.063323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9178 % Double Excitation Contribution : 9.0822 % ||T1||/||T2|| : 3.1639 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 | 57 | | -0.571753 | | 2 2 | 2 1 | 58 | | 0.317822 | | 3 3 | 1 1 | 72 | | 0.571753 | | 3 3 | 2 1 | 73 | | -0.317822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064760 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.081217 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064760 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.081217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060273 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225780 6.143789 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225780 6.143782 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 -107.032156277054426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1982 % Double Excitation Contribution : 9.8018 % ||T1||/||T2|| : 3.0335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.855961 | | 1 1 | 2 2 | 30 | | -0.333124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.087793 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.085699 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.067839 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.099250 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.099250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.189945 Printed all double excitations greater than 0.062616 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.268773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2227477289 6.0612740341 2 0.2634268410 7.1682089820 3 0.2672115849 7.2711971027 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.035188396285335 @@ 1 2 -106.994509284213933 @@ 1 3 -106.990724540304981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2298 % Double Excitation Contribution (+/-): 1.3523 % / 2.4179 % ||T1||/||T2|| : 5.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.868255 | | 1 1 | 2 2 | 30 | | -0.353925 | | 1 1 | 4 2 | 32 | | 0.219507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041532 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046950 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.051028 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046950 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.051028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8993 % Double Excitation Contribution (+/-): 1.3537 % / 1.7470 % ||T1||/||T2|| : 5.5903 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 | 57 | | 0.571369 | | 2 2 | 2 1 | 58 | | -0.335683 | | 3 3 | 1 1 | 72 | | 0.571369 | | 3 3 | 2 1 | 73 | | -0.335683 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7541 % Double Excitation Contribution (+/-): 0.8426 % / 2.4033 % ||T1||/||T2|| : 5.4597 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 | 57 | | 0.583664 | | 2 2 | 2 1 | 58 | | -0.331127 | | 3 3 | 1 1 | 72 | | -0.583664 | | 3 3 | 2 1 | 73 | | 0.331127 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038965 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.036967 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.036967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036033 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= 0.267212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222755 6.061478 2 0.263411 7.167773 3 0.267195 7.270757 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.990740713283955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2333 % Double Excitation Contribution (+/-): 1.3508 % / 2.4159 % ||T1||/||T2|| : 5.0546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.868277 | | 1 1 | 2 2 | 30 | | -0.353914 | | 1 1 | 4 2 | 32 | | 0.219527 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041516 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046922 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050999 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046922 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8993 % Double Excitation Contribution (+/-): 1.3537 % / 1.7470 % ||T1||/||T2|| : 5.5903 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 | 57 | | 0.571368 | | 2 2 | 2 1 | 58 | | -0.335682 | | 3 3 | 1 1 | 72 | | 0.571368 | | 3 3 | 2 1 | 73 | | -0.335682 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7541 % Double Excitation Contribution (+/-): 0.8426 % / 2.4033 % ||T1||/||T2|| : 5.4597 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 | 57 | | 0.583664 | | 2 2 | 2 1 | 58 | | -0.331127 | | 3 3 | 1 1 | 72 | | -0.583664 | | 3 3 | 2 1 | 73 | | 0.331127 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.038965 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.036967 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.036967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036033 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= 0.263411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222777 6.062079 2 0.263441 7.168585 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.994495483370216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2423 % Double Excitation Contribution (+/-): 1.3469 % / 2.4108 % ||T1||/||T2|| : 5.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.868322 | | 1 1 | 2 2 | 30 | | -0.353914 | | 1 1 | 4 2 | 32 | | 0.219535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041481 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046847 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050925 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046847 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9070 % Double Excitation Contribution (+/-): 1.3496 % / 1.7434 % ||T1||/||T2|| : 5.5975 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 | 57 | | 0.571407 | | 2 2 | 2 1 | 58 | | -0.335678 | | 3 3 | 1 1 | 72 | | 0.571407 | | 3 3 | 2 1 | 73 | | -0.335678 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.036211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035174 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222914 6.065789 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222915 6.065830 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 -107.035020953387004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3345 % Double Excitation Contribution (+/-): 1.3042 % / 2.3613 % ||T1||/||T2|| : 5.1265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.868506 | | 1 1 | 2 2 | 30 | | -0.354332 | | 1 1 | 4 2 | 32 | | 0.220026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.041142 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.046028 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.050158 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.046028 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.050158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.294164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084288143 5.6716365470 2 0.2859528415 7.7811726347 3 0.2920941994 7.9482874843 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.049507310903650 @@ 2 2 -106.971983283772971 @@ 2 3 -106.965841925868006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7153 % Double Excitation Contribution : 10.2847 % ||T1||/||T2|| : 2.9535 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 | 31 | | 0.850849 | | 1 2 | 2 1 | 32 | | -0.335714 | | 1 2 | 4 1 | 34 | | 0.198278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.065065 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069373 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113728 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072904 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064482 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101700 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075608 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189436 Printed all double excitations greater than 0.064139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6042 % Double Excitation Contribution : 9.3958 % ||T1||/||T2|| : 3.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.799638 | | 2 1 | 2 2 | 17 | | -0.461773 | | 2 1 | 3 2 | 18 | | 0.199833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092862 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091476 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073240 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.075048 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190372 Printed all double excitations greater than 0.061305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6139 % Double Excitation Contribution : 9.3861 % ||T1||/||T2|| : 3.1071 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 | 31 | | 0.281798 | | 1 2 | 2 1 | 32 | | 0.711188 | | 1 2 | 3 1 | 33 | | -0.480774 | | 1 2 | 6 1 | 36 | | 0.195054 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092392 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063691 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079381 | | 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.061813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.190383 Printed all double excitations greater than 0.061273 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= 0.292094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208442 5.671982 2 0.285963 7.781437 3 0.292102 7.948496 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.965834280623142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7261 % Double Excitation Contribution : 10.2739 % ||T1||/||T2|| : 2.9552 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 | 31 | | 0.850895 | | 1 2 | 2 1 | 32 | | -0.335757 | | 1 2 | 4 1 | 34 | | 0.198275 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.065007 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069313 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113654 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072897 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064427 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101629 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075550 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189448 Printed all double excitations greater than 0.064106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6126 % Double Excitation Contribution : 9.3874 % ||T1||/||T2|| : 3.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.799680 | | 2 1 | 2 2 | 17 | | -0.461795 | | 2 1 | 3 2 | 18 | | 0.199820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092804 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091416 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073196 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.075017 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6228 % Double Excitation Contribution : 9.3772 % ||T1||/||T2|| : 3.1087 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 | 31 | | 0.281852 | | 1 2 | 2 1 | 32 | | 0.711224 | | 1 2 | 3 1 | 33 | | -0.480781 | | 1 2 | 6 1 | 36 | | 0.195042 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092340 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063685 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.079330 | | 4 1 3 1 | 1 16 1 2 | 59 44 | 2811 | 0.061779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.190392 Printed all double excitations greater than 0.061245 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= 0.285963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208465 5.672623 2 0.285978 7.781857 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 -106.971958132594594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7584 % Double Excitation Contribution : 10.2416 % ||T1||/||T2|| : 2.9604 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 | 31 | | 0.851051 | | 1 2 | 2 1 | 32 | | -0.335818 | | 1 2 | 4 1 | 34 | | 0.198293 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064821 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069148 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.113446 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072905 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064218 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.101386 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.075350 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.074024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189482 Printed all double excitations greater than 0.064005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6382 % Double Excitation Contribution : 9.3618 % ||T1||/||T2|| : 3.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.799805 | | 2 1 | 2 2 | 17 | | -0.461849 | | 2 1 | 3 2 | 18 | | 0.199832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.092615 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.091221 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | -0.073058 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.074937 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | 0.062799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190408 Printed all double excitations greater than 0.061194 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208788 5.681410 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208787 5.681395 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.049148690600006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1338 % Double Excitation Contribution : 9.8662 % ||T1||/||T2|| : 3.0225 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 | 31 | | 0.852698 | | 1 2 | 2 1 | 32 | | -0.336826 | | 1 2 | 4 1 | 34 | | 0.198932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067183 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.111017 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.072849 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.098593 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | -0.073060 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.072698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189878 Printed all double excitations greater than 0.062821 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.289972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071055830 5.6356295900 2 0.2844340594 7.7398444723 3 0.2885610108 7.8521445317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.050830542264663 @@ 2 2 -106.973502065844855 @@ 2 3 -106.969375114470282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2165 % Double Excitation Contribution (+/-): 1.1287 % / 2.6547 % ||T1||/||T2|| : 5.0429 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 | 31 | | 0.870746 | | 1 2 | 2 1 | 32 | | -0.360336 | | 1 2 | 4 1 | 34 | | 0.218952 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057334 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047584 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6175 % Double Excitation Contribution (+/-): 1.0067 % / 2.3758 % ||T1||/||T2|| : 5.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.804989 | | 2 1 | 2 2 | 17 | | -0.478012 | | 2 1 | 3 2 | 18 | | 0.215999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037712 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045724 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042032 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045904 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5900 % Double Excitation Contribution (+/-): 1.0227 % / 2.3872 % ||T1||/||T2|| : 5.3222 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 | 31 | | 0.306814 | | 1 2 | 2 1 | 32 | | 0.700185 | | 1 2 | 3 1 | 33 | | -0.488465 | | 1 2 | 4 1 | 34 | | -0.202782 | | 1 2 | 6 1 | 36 | | 0.224870 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042886 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036932 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= 0.288561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207089 5.635191 2 0.284419 7.739434 3 0.288569 7.852372 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.969366772729074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2167 % Double Excitation Contribution (+/-): 1.1287 % / 2.6547 % ||T1||/||T2|| : 5.0430 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 | 31 | | 0.870738 | | 1 2 | 2 1 | 32 | | -0.360359 | | 1 2 | 4 1 | 34 | | 0.218956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057331 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047582 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6175 % Double Excitation Contribution (+/-): 1.0067 % / 2.3758 % ||T1||/||T2|| : 5.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.804888 | | 2 1 | 2 2 | 17 | | -0.477964 | | 2 1 | 3 2 | 18 | | 0.215976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037707 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045717 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.042026 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045897 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5927 % Double Excitation Contribution (+/-): 1.0218 % / 2.3856 % ||T1||/||T2|| : 5.3243 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 | 31 | | 0.306894 | | 1 2 | 2 1 | 32 | | 0.700227 | | 1 2 | 3 1 | 33 | | -0.488482 | | 1 2 | 4 1 | 34 | | -0.202808 | | 1 2 | 6 1 | 36 | | 0.224888 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042872 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.039186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036918 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= 0.284419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207127 5.636200 2 0.284456 7.740434 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.973480391890902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2293 % Double Excitation Contribution (+/-): 1.1243 % / 2.6464 % ||T1||/||T2|| : 5.0518 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 | 31 | | 0.870791 | | 1 2 | 2 1 | 32 | | -0.360394 | | 1 2 | 4 1 | 34 | | 0.218959 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.057233 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.047466 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.051826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6270 % Double Excitation Contribution (+/-): 1.0034 % / 2.3695 % ||T1||/||T2|| : 5.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.804951 | | 2 1 | 2 2 | 17 | | -0.477971 | | 2 1 | 3 2 | 18 | | 0.215947 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037629 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045636 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.041943 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045815 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.037400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036731 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207401 5.643672 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207404 5.643755 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 -107.050531944002202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3932 % Double Excitation Contribution (+/-): 1.0665 % / 2.5403 % ||T1||/||T2|| : 5.1696 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 | 31 | | 0.871237 | | 1 2 | 2 1 | 32 | | -0.361139 | | 1 2 | 4 1 | 34 | | 0.219599 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.055913 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.045897 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.050360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037983 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.294164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2084288143 5.6716365470 2 0.2859528415 7.7811726347 3 0.2920941994 7.9482874843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.049507310903650 @@ 3 2 -106.971983283772971 @@ 3 3 -106.965841925868006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7153 % Double Excitation Contribution : 10.2847 % ||T1||/||T2|| : 2.9535 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 | 37 | | 0.850849 | | 1 3 | 2 1 | 38 | | -0.335714 | | 1 3 | 4 1 | 40 | | 0.198278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064482 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101700 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.065065 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069373 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113728 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075608 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074173 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.189436 Printed all double excitations greater than 0.064139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6042 % Double Excitation Contribution : 9.3958 % ||T1||/||T2|| : 3.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.799638 | | 3 1 | 2 2 | 17 | | -0.461773 | | 3 1 | 3 2 | 18 | | 0.199833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091476 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092862 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073240 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.075048 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190372 Printed all double excitations greater than 0.061305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6139 % Double Excitation Contribution : 9.3861 % ||T1||/||T2|| : 3.1071 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 | 37 | | 0.281798 | | 1 3 | 2 1 | 38 | | 0.711188 | | 1 3 | 3 1 | 39 | | -0.480774 | | 1 3 | 6 1 | 42 | | 0.195054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.061813 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079381 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092392 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.190383 Printed all double excitations greater than 0.061273 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= 0.292094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208442 5.671982 2 0.285963 7.781437 3 0.292102 7.948496 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.965834280623142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7261 % Double Excitation Contribution : 10.2739 % ||T1||/||T2|| : 2.9552 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 | 37 | | 0.850895 | | 1 3 | 2 1 | 38 | | -0.335757 | | 1 3 | 4 1 | 40 | | 0.198275 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064427 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101629 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.065007 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069313 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113654 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075550 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074135 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189448 Printed all double excitations greater than 0.064106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6126 % Double Excitation Contribution : 9.3874 % ||T1||/||T2|| : 3.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.799680 | | 3 1 | 2 2 | 17 | | -0.461795 | | 3 1 | 3 2 | 18 | | 0.199820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091416 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092804 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073196 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.075017 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.190381 Printed all double excitations greater than 0.061278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6228 % Double Excitation Contribution : 9.3772 % ||T1||/||T2|| : 3.1087 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 | 37 | | 0.281852 | | 1 3 | 2 1 | 38 | | 0.711224 | | 1 3 | 3 1 | 39 | | -0.480781 | | 1 3 | 6 1 | 42 | | 0.195042 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 25 1 2 | 14 53 | 3342 | 0.061779 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.079330 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092340 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.190392 Printed all double excitations greater than 0.061245 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= 0.285963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208465 5.672623 2 0.285978 7.781857 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 -106.971958132594594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7584 % Double Excitation Contribution : 10.2416 % ||T1||/||T2|| : 2.9604 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 | 37 | | 0.851051 | | 1 3 | 2 1 | 38 | | -0.335818 | | 1 3 | 4 1 | 40 | | 0.198293 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064218 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.101386 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064821 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069148 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.113446 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.075350 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.074024 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.189482 Printed all double excitations greater than 0.064005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6382 % Double Excitation Contribution : 9.3618 % ||T1||/||T2|| : 3.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.799805 | | 3 1 | 2 2 | 17 | | -0.461849 | | 3 1 | 3 2 | 18 | | 0.199832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.091221 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.092615 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | -0.073058 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.074937 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | 0.062799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190408 Printed all double excitations greater than 0.061194 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208788 5.681410 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208787 5.681395 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.049148690600006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1338 % Double Excitation Contribution : 9.8662 % ||T1||/||T2|| : 3.0225 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 | 37 | | 0.852698 | | 1 3 | 2 1 | 38 | | -0.336826 | | 1 3 | 4 1 | 40 | | 0.198932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.098593 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067183 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.111017 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | -0.073060 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.072698 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.072849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189878 Printed all double excitations greater than 0.062821 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.289972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071055830 5.6356295900 2 0.2844340594 7.7398444723 3 0.2885610108 7.8521445317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.050830542264649 @@ 3 2 -106.973502065844855 @@ 3 3 -106.969375114470267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2165 % Double Excitation Contribution (+/-): 1.1287 % / 2.6547 % ||T1||/||T2|| : 5.0429 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 | 37 | | 0.870746 | | 1 3 | 2 1 | 38 | | -0.360336 | | 1 3 | 4 1 | 40 | | 0.218952 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051939 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057334 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6175 % Double Excitation Contribution (+/-): 1.0067 % / 2.3758 % ||T1||/||T2|| : 5.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.804989 | | 3 1 | 2 2 | 17 | | -0.478012 | | 3 1 | 3 2 | 18 | | 0.215999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045904 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037712 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045724 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037451 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5900 % Double Excitation Contribution (+/-): 1.0227 % / 2.3872 % ||T1||/||T2|| : 5.3222 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 | 37 | | 0.306814 | | 1 3 | 2 1 | 38 | | 0.700185 | | 1 3 | 3 1 | 39 | | -0.488465 | | 1 3 | 4 1 | 40 | | -0.202782 | | 1 3 | 6 1 | 42 | | 0.224870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039204 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196560 Printed all double excitations greater than 0.036932 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= 0.288561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207089 5.635191 2 0.284419 7.739434 3 0.288569 7.852372 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.969366772729060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2167 % Double Excitation Contribution (+/-): 1.1287 % / 2.6547 % ||T1||/||T2|| : 5.0430 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 | 37 | | 0.870738 | | 1 3 | 2 1 | 38 | | -0.360359 | | 1 3 | 4 1 | 40 | | 0.218956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051937 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057331 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196180 Printed all double excitations greater than 0.038902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6175 % Double Excitation Contribution (+/-): 1.0067 % / 2.3758 % ||T1||/||T2|| : 5.3445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.804888 | | 3 1 | 2 2 | 17 | | -0.477964 | | 3 1 | 3 2 | 18 | | 0.215976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045897 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037707 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045717 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037445 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.042026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5927 % Double Excitation Contribution (+/-): 1.0218 % / 2.3856 % ||T1||/||T2|| : 5.3243 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 | 37 | | 0.306894 | | 1 3 | 2 1 | 38 | | 0.700227 | | 1 3 | 3 1 | 39 | | -0.488482 | | 1 3 | 4 1 | 40 | | -0.202808 | | 1 3 | 6 1 | 42 | | 0.224888 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.039186 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036918 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= 0.284419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207127 5.636200 2 0.284456 7.740434 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.973480391890902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2293 % Double Excitation Contribution (+/-): 1.1243 % / 2.6464 % ||T1||/||T2|| : 5.0518 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 | 37 | | 0.870791 | | 1 3 | 2 1 | 38 | | -0.360394 | | 1 3 | 4 1 | 40 | | 0.218959 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.051826 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.057233 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.047466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196193 Printed all double excitations greater than 0.038836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6270 % Double Excitation Contribution (+/-): 1.0034 % / 2.3695 % ||T1||/||T2|| : 5.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.804951 | | 3 1 | 2 2 | 17 | | -0.477971 | | 3 1 | 3 2 | 18 | | 0.215947 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.045815 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037629 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.045636 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.037400 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.041943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036731 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207401 5.643672 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207404 5.643755 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 -107.050531944002188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3932 % Double Excitation Contribution (+/-): 1.0665 % / 2.5403 % ||T1||/||T2|| : 5.1696 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 | 37 | | 0.871237 | | 1 3 | 2 1 | 38 | | -0.361139 | | 1 3 | 4 1 | 40 | | 0.219599 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.050360 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.055913 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.045897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196360 Printed all double excitations greater than 0.037983 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.353783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2685929078 7.3087848114 2 0.2699277222 7.3451069566 3 0.3506061212 9.5404778701 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.989343217384302 @@ 4 2 -106.988008403068136 @@ 4 3 -106.907330004034847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1033 % Double Excitation Contribution : 9.8967 % ||T1||/||T2|| : 3.0174 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 | 28 | | 0.569081 | | 2 3 | 2 1 | 29 | | -0.316608 | | 3 2 | 1 1 | 13 | | 0.569080 | | 3 2 | 2 1 | 14 | | -0.316608 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.067593 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.074641 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074641 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.189846 Printed all double excitations greater than 0.062918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2714 % Double Excitation Contribution : 9.7286 % ||T1||/||T2|| : 3.0461 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 | 28 | | 0.571287 | | 2 3 | 2 1 | 29 | | -0.315073 | | 3 2 | 1 1 | 13 | | -0.571287 | | 3 2 | 2 1 | 14 | | 0.315073 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.067847 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.074328 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074328 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.190023 Printed all double excitations greater than 0.062381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1699 % Double Excitation Contribution : 9.8301 % ||T1||/||T2|| : 3.0287 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 | 28 | | 0.341816 | | 2 3 | 2 1 | 29 | | 0.556945 | | 3 2 | 1 1 | 13 | | 0.341712 | | 3 2 | 2 1 | 14 | | 0.556773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071548 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.064335 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071570 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.064355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.189916 Printed all double excitations greater than 0.062706 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= 0.350606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268608 7.309193 2 0.269944 7.345542 3 0.350621 9.540885 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.907315058556236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1175 % Double Excitation Contribution : 9.8825 % ||T1||/||T2|| : 3.0198 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 | 28 | | 0.569122 | | 2 3 | 2 1 | 29 | | -0.316650 | | 3 2 | 1 1 | 13 | | 0.569122 | | 3 2 | 2 1 | 14 | | -0.316651 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.067524 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.074577 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074577 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.189860 Printed all double excitations greater than 0.062873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2861 % Double Excitation Contribution : 9.7139 % ||T1||/||T2|| : 3.0487 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 | 28 | | 0.571344 | | 2 3 | 2 1 | 29 | | -0.315090 | | 3 2 | 1 1 | 13 | | -0.571344 | | 3 2 | 2 1 | 14 | | 0.315090 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.067778 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.074262 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.074262 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.067778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1852 % Double Excitation Contribution : 9.8148 % ||T1||/||T2|| : 3.0313 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 | 28 | | 0.341854 | | 2 3 | 2 1 | 29 | | 0.556990 | | 3 2 | 1 1 | 13 | | 0.341750 | | 3 2 | 2 1 | 14 | | 0.556818 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.071488 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.064275 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.071510 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.064294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.189932 Printed all double excitations greater than 0.062657 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= 0.269944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268831 7.315268 2 0.270153 7.351226 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= 0.270153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268831 7.315260 2 0.270152 7.351219 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 -106.987783802016807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 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 | 28 | | 0.570275 | | 2 3 | 2 1 | 29 | | -0.317071 | | 3 2 | 1 1 | 13 | | 0.570275 | | 3 2 | 2 1 | 14 | | -0.317071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065768 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073009 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073009 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6394 % Double Excitation Contribution : 9.3606 % ||T1||/||T2|| : 3.1118 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 | 28 | | 0.572471 | | 2 3 | 2 1 | 29 | | -0.315584 | | 3 2 | 1 1 | 13 | | -0.572471 | | 3 2 | 2 1 | 14 | | 0.315584 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065987 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072651 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.072651 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061190 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268833 7.315312 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.989103358296418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 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 | 28 | | 0.570275 | | 2 3 | 2 1 | 29 | | -0.317071 | | 3 2 | 1 1 | 13 | | 0.570275 | | 3 2 | 2 1 | 14 | | -0.317071 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.065768 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.073009 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.073009 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.353150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670362213 7.2664252161 2 0.2697878515 7.3413008813 3 0.3502218903 9.5300224164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.990899903914496 @@ 4 2 -106.988148273764665 @@ 4 3 -106.907714234900311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6073 % Double Excitation Contribution (+/-): 0.8848 % / 2.5080 % ||T1||/||T2|| : 5.3362 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 | 28 | | 0.583373 | | 2 3 | 2 1 | 29 | | -0.330805 | | 3 2 | 1 1 | 13 | | 0.583373 | | 3 2 | 2 1 | 14 | | -0.330805 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037836 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4975 % Double Excitation Contribution (+/-): 0.9190 % / 2.5834 % ||T1||/||T2|| : 5.2489 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 | 28 | | 0.590531 | | 2 3 | 2 1 | 29 | | -0.325477 | | 3 2 | 1 1 | 13 | | -0.590528 | | 3 2 | 2 1 | 14 | | 0.325475 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038746 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2620 % Double Excitation Contribution (+/-): 1.1458 % / 2.5922 % ||T1||/||T2|| : 5.0747 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 | 28 | | 0.360000 | | 2 3 | 2 1 | 29 | | 0.569246 | | 3 2 | 1 1 | 13 | | 0.360271 | | 3 2 | 2 1 | 14 | | 0.569692 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007935 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007996 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007990 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007929 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008344 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008161 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010784 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016515 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013031 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036310 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009522 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017719 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024322 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008042 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014885 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015387 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012410 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013641 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008896 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010132 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009566 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011596 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031246 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014137 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022498 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022350 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008286 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008583 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011113 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013232 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011494 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.012225 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.021711 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023945 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020932 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023647 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013571 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015738 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.014805 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.018078 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019967 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019314 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.027872 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032474 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008575 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012107 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014621 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015712 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019038 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013763 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014647 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024539 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008476 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010256 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020696 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021184 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.008338 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008155 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014874 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015375 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012401 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013631 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008889 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010125 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009559 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011588 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014636 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024521 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010776 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016502 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011485 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.012216 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.021694 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023927 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020915 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023629 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013561 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015726 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020680 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021167 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036281 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009514 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017705 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024303 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008036 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013021 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008469 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010248 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.014794 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.018064 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014127 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022333 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008577 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013222 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013752 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031222 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019951 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019299 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032448 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008568 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014609 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019023 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022481 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.027850 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008280 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012097 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011105 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.007734 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= 0.350222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267050 7.266805 2 0.269803 7.341721 3 0.350241 9.530553 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.907694752502536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6125 % Double Excitation Contribution (+/-): 0.8832 % / 2.5042 % ||T1||/||T2|| : 5.3405 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 | 28 | | 0.583386 | | 2 3 | 2 1 | 29 | | -0.330829 | | 3 2 | 1 1 | 13 | | 0.583386 | | 3 2 | 2 1 | 14 | | -0.330829 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.037803 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5030 % Double Excitation Contribution (+/-): 0.9174 % / 2.5796 % ||T1||/||T2|| : 5.2532 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 | 28 | | 0.590542 | | 2 3 | 2 1 | 29 | | -0.325502 | | 3 2 | 1 1 | 13 | | -0.590541 | | 3 2 | 2 1 | 14 | | 0.325502 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.038713 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2684 % Double Excitation Contribution (+/-): 1.1435 % / 2.5881 % ||T1||/||T2|| : 5.0792 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 | 28 | | 0.360033 | | 2 3 | 2 1 | 29 | | 0.569257 | | 3 2 | 1 1 | 13 | | 0.360304 | | 3 2 | 2 1 | 14 | | 0.569702 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007934 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007995 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007988 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007928 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008329 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.008145 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010778 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016512 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013006 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.036282 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009514 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017713 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024319 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008034 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014864 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015365 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012399 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013629 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008890 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010127 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009563 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011594 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.031197 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014116 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022471 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022325 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008279 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008580 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011111 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013230 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.011476 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.012207 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.021683 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.023919 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.020913 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.023630 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.013564 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.015730 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.014802 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.018074 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019938 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019289 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.027840 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.032441 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008567 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012101 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014616 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015709 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019034 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013738 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014624 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024515 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008474 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010255 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020667 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021157 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.008323 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.008139 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014852 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015353 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012389 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013619 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008883 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010119 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009556 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011585 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014614 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024497 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010770 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016499 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.011467 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.012197 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.021666 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.023900 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.020897 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.023612 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.013553 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.015718 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020651 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021140 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.036253 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.009506 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017699 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024300 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008028 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012996 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008467 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010247 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.014790 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.018060 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014106 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022308 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008573 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013220 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013727 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.031173 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019923 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019274 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.032416 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008561 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014604 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019020 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022454 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.027818 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008273 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012091 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011102 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.007727 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= 0.269803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267217 7.271339 2 0.270010 7.347350 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= 0.270010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267219 7.271397 2 0.270012 7.347408 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 -106.987923825234319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7523 % Double Excitation Contribution (+/-): 0.8431 % / 2.4045 % ||T1||/||T2|| : 5.4581 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 | 28 | | 0.583800 | | 2 3 | 2 1 | 29 | | -0.330963 | | 3 2 | 1 1 | 13 | | 0.583800 | | 3 2 | 2 1 | 14 | | -0.330963 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036943 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6448 % Double Excitation Contribution (+/-): 0.8753 % / 2.4799 % ||T1||/||T2|| : 5.3670 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 | 28 | | 0.590969 | | 2 3 | 2 1 | 29 | | -0.325682 | | 3 2 | 1 1 | 13 | | -0.590968 | | 3 2 | 2 1 | 14 | | 0.325682 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037842 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036635 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267216 7.271321 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.990719983793085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7560 % Double Excitation Contribution (+/-): 0.8421 % / 2.4019 % ||T1||/||T2|| : 5.4613 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 | 28 | | 0.583820 | | 2 3 | 2 1 | 29 | | -0.330953 | | 3 2 | 1 1 | 13 | | 0.583821 | | 3 2 | 2 1 | 14 | | -0.330953 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036909 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9690152946 Total MP2 energy: -107.2524146192 Total CC2 energy: -107.2575320900 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1894991 | 5.15653 | 41590.255 | 91.20 | | ^1A1 | 2 | 0.2351078 | 6.39761 | 51600.188 | 91.56 | | ^1A1 | 3 | 0.2386629 | 6.49435 | 52380.442 | 90.24 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1881478 | 5.11976 | 41293.662 | 96.64 | | ^3A1 | 2 | 0.2317374 | 6.30590 | 50860.480 | 97.02 | | ^3A1 | 3 | 0.2344959 | 6.38096 | 51465.893 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1726927 | 4.69921 | 37901.671 | 90.93 | | ^1B1 | 2 | 0.2523235 | 6.86607 | 55378.616 | 91.41 | | ^1B1 | 3 | 0.2568219 | 6.98848 | 56365.898 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1723198 | 4.68906 | 37819.827 | 96.64 | | ^3B1 | 2 | 0.2515698 | 6.84556 | 55213.187 | 96.81 | | ^3B1 | 3 | 0.2542242 | 6.91779 | 55795.758 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1726927 | 4.69921 | 37901.671 | 90.93 | | ^1B2 | 2 | 0.2523235 | 6.86607 | 55378.616 | 91.41 | | ^1B2 | 3 | 0.2568219 | 6.98848 | 56365.898 | 91.50 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1723198 | 4.68906 | 37819.827 | 96.64 | | ^3B2 | 2 | 0.2515698 | 6.84556 | 55213.187 | 96.81 | | ^3B2 | 3 | 0.2542242 | 6.91779 | 55795.758 | 96.83 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2351074 | 6.39760 | 51600.102 | 91.07 | | ^1A2 | 2 | 0.2364142 | 6.43316 | 51886.927 | 91.37 | | ^1A2 | 3 | 0.3108218 | 8.45789 | 68217.507 | 90.87 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2344974 | 6.38100 | 51466.238 | 96.88 | | ^3A2 | 2 | 0.2361812 | 6.42682 | 51835.776 | 96.74 | | ^3A2 | 3 | 0.3106854 | 8.45418 | 68187.554 | 96.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0680329440 2 ^1A1 -107.0224243314 3 ^1A1 -107.0188692344 1 ^3A1 -107.0693843185 2 ^3A1 -107.0257946883 3 ^3A1 -107.0230362264 1 ^1B1 -107.0848393704 2 ^1B1 -107.0052085472 3 ^1B1 -107.0007101576 1 ^3B1 -107.0852122769 2 ^3B1 -107.0059622957 3 ^3B1 -107.0033079082 1 ^1B2 -107.0848393704 2 ^1B2 -107.0052085472 3 ^1B2 -107.0007101576 1 ^3B2 -107.0852122769 2 ^3B2 -107.0059622957 3 ^3B2 -107.0033079082 1 ^1A2 -107.0224247243 2 ^1A2 -107.0211178534 3 ^1A2 -106.9467102566 1 ^3A2 -107.0230346527 2 ^3A2 -107.0213509137 3 ^3A2 -106.9468467328 Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2575320900 Total CCSD energy: -107.2485651088 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2308238 | 6.28104 | 50659.971 | 95.11 | | ^1A1 | 2 | 0.2713273 | 7.38319 | 59549.451 | 95.08 | | ^1A1 | 3 | 0.2860396 | 7.78353 | 62778.442 | 94.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2264369 | 6.16166 | 49697.150 | 98.36 | | ^3A1 | 2 | 0.2641352 | 7.18748 | 57970.978 | 98.48 | | ^3A1 | 3 | 0.2687729 | 7.31368 | 58988.840 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2129936 | 5.79585 | 46746.695 | 94.96 | | ^1B1 | 2 | 0.2891112 | 7.86712 | 63452.570 | 95.10 | | ^1B1 | 3 | 0.2941643 | 8.00462 | 64561.611 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2107020 | 5.73349 | 46243.747 | 98.33 | | ^3B1 | 2 | 0.2866571 | 7.80034 | 62913.953 | 98.40 | | ^3B1 | 3 | 0.2899721 | 7.89054 | 63641.517 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2129936 | 5.79585 | 46746.695 | 94.96 | | ^1B2 | 2 | 0.2891112 | 7.86712 | 63452.570 | 95.10 | | ^1B2 | 3 | 0.2941643 | 8.00462 | 64561.611 | 95.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2107020 | 5.73349 | 46243.747 | 98.33 | | ^3B2 | 2 | 0.2866571 | 7.80034 | 62913.953 | 98.40 | | ^3B2 | 3 | 0.2899721 | 7.89054 | 63641.517 | 98.39 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2713271 | 7.38319 | 59549.412 | 94.90 | | ^1A2 | 2 | 0.2725381 | 7.41614 | 59815.198 | 95.12 | | ^1A2 | 3 | 0.3537831 | 9.62693 | 77646.409 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2687727 | 7.31368 | 58988.796 | 98.41 | | ^3A2 | 2 | 0.2721866 | 7.40658 | 59738.062 | 98.34 | | ^3A2 | 3 | 0.3531497 | 9.60969 | 77507.393 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0177412927 2 ^1A1 -106.9772378412 3 ^1A1 -106.9625254793 1 ^3A1 -107.0221282287 2 ^3A1 -106.9844298943 3 ^3A1 -106.9797921750 1 ^1B1 -107.0355714940 2 ^1B1 -106.9594539237 3 ^1B1 -106.9544007621 1 ^3B1 -107.0378630918 2 ^3B1 -106.9619080439 3 ^3B1 -106.9585930165 1 ^1B2 -107.0355714940 2 ^1B2 -106.9594539237 3 ^1B2 -106.9544007621 1 ^3B2 -107.0378630918 2 ^3B2 -106.9619080439 3 ^3B2 -106.9585930165 1 ^1A2 -106.9772380216 2 ^1A2 -106.9760270114 3 ^1A2 -106.8947820364 1 ^3A2 -106.9797923741 2 ^3A2 -106.9763784672 3 ^3A2 -106.8954154381 Total SCF energy: -106.9690152946 Total RSTAR energy: -107.2485651088 Total CC3 energy: -107.2579361252 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2257798 | 6.14378 | 49552.948 | 90.20 | | ^1A1 | 2 | 0.2688316 | 7.31528 | 59001.713 | 90.92 | | ^1A1 | 3 | 0.2788949 | 7.58912 | 61210.361 | 88.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2229152 | 6.06583 | 48924.225 | 96.33 | | ^3A1 | 2 | 0.2634406 | 7.16858 | 57818.537 | 96.91 | | ^3A1 | 3 | 0.2671954 | 7.27076 | 58642.614 | 96.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2087874 | 5.68140 | 45823.545 | 90.13 | | ^1B1 | 2 | 0.2859780 | 7.78186 | 62764.914 | 90.64 | | ^1B1 | 3 | 0.2921018 | 7.94850 | 64108.944 | 90.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2074042 | 5.64375 | 45519.956 | 96.39 | | ^3B1 | 2 | 0.2844557 | 7.74043 | 62430.817 | 96.63 | | ^3B1 | 3 | 0.2885694 | 7.85237 | 63333.652 | 96.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2087874 | 5.68140 | 45823.545 | 90.13 | | ^1B2 | 2 | 0.2859780 | 7.78186 | 62764.914 | 90.64 | | ^1B2 | 3 | 0.2921018 | 7.94850 | 64108.944 | 90.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2074042 | 5.64375 | 45519.956 | 96.39 | | ^3B2 | 2 | 0.2844557 | 7.74043 | 62430.817 | 96.63 | | ^3B2 | 3 | 0.2885694 | 7.85237 | 63333.652 | 96.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2688328 | 7.31531 | 59001.972 | 90.46 | | ^1A2 | 2 | 0.2701523 | 7.35122 | 59291.581 | 90.64 | | ^1A2 | 3 | 0.3506211 | 9.54088 | 76952.429 | 90.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2672161 | 7.27132 | 58647.164 | 96.76 | | ^3A2 | 2 | 0.2700123 | 7.34741 | 59260.849 | 96.64 | | ^3A2 | 3 | 0.3502414 | 9.53055 | 76869.095 | 96.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0321562771 2 ^1A1 -106.9891045383 3 ^1A1 -106.9790411976 1 ^3A1 -107.0350209534 2 ^3A1 -106.9944954834 3 ^3A1 -106.9907407133 1 ^1B1 -107.0491486906 2 ^1B1 -106.9719581326 3 ^1B1 -106.9658342806 1 ^3B1 -107.0505319440 2 ^3B1 -106.9734803919 3 ^3B1 -106.9693667727 1 ^1B2 -107.0491486906 2 ^1B2 -106.9719581326 3 ^1B2 -106.9658342806 1 ^3B2 -107.0505319440 2 ^3B2 -106.9734803919 3 ^3B2 -106.9693667727 1 ^1A2 -106.9891033583 2 ^1A2 -106.9877838020 3 ^1A2 -106.9073150586 1 ^3A2 -106.9907199838 2 ^3A2 -106.9879238252 3 ^3A2 -106.9076947525 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6521.976 820.264 Date and time (Linux) : Wed Oct 9 17:29:26 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 48 minutes 44 seconds Total wall time used in DALTON: 13 minutes 41 seconds Date and time (Linux) : Wed Oct 9 17:29:26 2019 Host name : nazare040.cluster