************************************************************************ *************** 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 17:14:21 2019 Host name : nazare063.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 2.900 ******************************************************************* *********** 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 0.78212099 Isotope 1 3 : 0.00000000 0.00000000 -2.11787901 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 -2.1178790115 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.066777 0.000000 1.000000 0.000000 IC 12.066777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41881.85 MHz ( 1.397028 cm-1) @ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.07 seconds Total CPU time used in HERMIT: 1.11 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 -26.383119 -2.502174 -1.596850 -0.718359 -0.181687 -0.107011 Huckel EWMO eigenvalues for symmetry : 2 -0.736365 -0.123635 Huckel EWMO eigenvalues for symmetry : 3 -0.736365 -0.123635 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:14:21 2019 Host name : nazare063.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 -106.875235818 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974930 @ MULPOP Li 0.87; F -0.87; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.956146446 8.98D-01 -8.09D-02 4 1 1 0 Virial theorem: -V/T = 2.014754 @ MULPOP Li 0.49; F -0.49; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.980116165 8.85D-02 -2.40D-02 4 1 1 0 Virial theorem: -V/T = 2.001011 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.980996840 2.28D-02 -8.81D-04 4 1 1 0 Virial theorem: -V/T = 1.999941 @ MULPOP Li 0.53; F -0.53; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.981072830 4.03D-03 -7.60D-05 4 1 1 0 Virial theorem: -V/T = 2.000115 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 6 -106.981077518 7.37D-04 -4.69D-06 4 1 1 0 Virial theorem: -V/T = 2.000132 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -106.981077673 1.44D-04 -1.55D-07 4 1 1 0 Virial theorem: -V/T = 2.000132 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -106.981077677 3.60D-05 -3.83D-09 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -106.981077677 4.81D-06 -1.78D-10 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -106.981077677 1.04D-06 -3.45D-12 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 11 -106.981077677 3.18D-07 -1.14D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.981077677105 3.18D-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 -26.11328698 -2.42943162 -1.38071918 -0.50194326 -0.00336895 0.06259347 0.10529486 0.18586589 0.22921064 0.31329034 0.37763123 0.53897962 0.72403063 0.75833249 0.77254078 0.93340868 1.10007062 1.30477322 1.41562323 2.10007377 2.52204389 3.09069715 4.01723830 4.48585752 2 B1 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502 0.72076158 0.75632940 0.92744915 0.95619781 1.25644070 2.75316371 4.32896062 7.55032873 7.55545060 9.17820226 9.41737963 3 B2 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502 0.72076158 0.75632940 0.92744915 0.95619781 1.25644070 2.75316371 4.32896062 7.55032873 7.55545060 9.17820226 9.41737963 4 A2 0.22921064 0.72403063 0.77254078 2.52204389 7.55609973 9.09427821 E(LUMO) : -0.00336895 au (symmetry 1) - E(HOMO) : -0.47708192 au (symmetry 3) ------------------------------------------ gap : 0.47371297 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.572 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.981077677105 @ Nuclear repulsion: 9.310344827586 @ Electronic energy: -116.291422504691 @ Final gradient norm: 0.000000317825 Date and time (Linux) : Wed Oct 9 17:14:21 2019 Host name : nazare063.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 0.9950 0.0462 0.0182 -0.0286 0.0020 0.0613 2 Li :s 0.0007 -0.0051 -0.1758 -0.5249 0.2904 -0.2871 0.8815 3 Li :s 0.0019 -0.0186 0.0174 0.0785 -0.4432 0.1066 1.2184 4 Li :s -0.0003 0.0014 0.0868 0.2824 1.0548 -0.3279 -2.8645 5 Li :pz 0.0050 -0.1457 -0.2239 -0.7134 -0.2690 -0.2339 -0.5470 6 Li :pz -0.0027 0.0792 0.1065 0.4005 0.0109 0.9975 -0.3751 7 Li :pz -0.0019 0.0554 0.0873 0.2813 -0.3108 -1.2407 0.5371 8 Li :dxx -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617 9 Li :dyy -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617 10 Li :dzz 0.0006 -0.0113 -0.0096 -0.0297 0.0243 -0.0454 -0.1070 11 Li :dxx -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386 12 Li :dyy -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386 13 Li :dzz -0.0001 0.0039 0.0059 0.0480 -0.0301 0.1236 0.4441 14 Li :fxxz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094 15 Li :fyyz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094 16 Li :fzzz 0.0002 -0.0012 -0.0013 -0.0007 0.0001 -0.0327 0.0110 17 F :s 0.9947 -0.0011 0.0097 0.0022 -0.0006 -0.0018 -0.0015 18 F :s -0.0183 0.0250 -0.9362 0.0721 -0.0261 0.0509 0.0151 19 F :s 0.0069 -0.0053 -0.0048 -0.0126 0.0026 0.0098 0.0075 20 F :s -0.0030 0.0507 0.0172 0.1442 -0.0336 0.0251 -0.0040 21 F :pz -0.0006 -0.0149 0.0233 0.9170 0.0239 0.0035 0.0289 22 F :pz -0.0002 -0.0018 0.0192 0.0088 -0.0024 0.0163 -0.0019 23 F :pz 0.0013 -0.0137 -0.0111 0.0081 0.0091 -0.0533 -0.0492 29 F :dzz 0.0029 -0.0019 -0.0081 -0.0180 0.0014 0.0060 0.0067 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0723 -0.0000 -0.0409 -0.1328 -0.1370 -0.0000 -0.0026 2 Li :s -0.7796 -0.0000 0.1488 0.2385 0.0897 -0.0000 0.1419 3 Li :s -0.5120 0.0000 -0.0311 -0.3833 0.5445 -0.0000 -0.3062 4 Li :s 1.5318 0.0000 -0.1708 1.7834 0.9102 0.0000 0.1545 5 Li :pz 0.9327 0.0000 -1.7003 -1.4836 3.1892 -0.0000 -1.2113 6 Li :pz -1.9740 -0.0000 2.8075 1.4245 -3.0846 0.0000 0.0462 7 Li :pz 0.4230 0.0000 -0.0001 0.3420 -0.7930 0.0000 0.6450 8 Li :dxx 0.0702 -0.1202 0.1333 0.1320 0.3259 -0.6019 -0.0836 9 Li :dyy 0.0702 0.1202 0.1333 0.1320 0.3259 0.6019 -0.0836 10 Li :dzz 0.0619 0.0000 -0.2035 0.4469 0.0224 -0.0000 0.0914 11 Li :dxx -0.3881 0.5810 -0.2566 -0.5438 -0.5876 0.3896 0.0837 12 Li :dyy -0.3881 -0.5810 -0.2566 -0.5438 -0.5876 -0.3896 0.0837 13 Li :dzz 0.2071 0.0000 0.7352 -0.9167 -0.1536 0.0000 -0.4141 14 Li :fxxz 0.0785 -0.0245 -0.0723 -0.1085 0.1641 0.2848 0.4808 15 Li :fyyz 0.0785 0.0245 -0.0723 -0.1085 0.1641 -0.2848 0.4808 16 Li :fzzz 0.0966 0.0000 -0.1330 -0.0649 0.2685 -0.0000 -0.2651 17 F :s 0.0024 0.0000 -0.0222 0.0111 0.0098 -0.0000 -0.0330 18 F :s 0.0903 0.0000 -0.2555 0.1317 -0.1299 -0.0000 -0.1366 19 F :s 0.0374 0.0000 0.1093 -0.0231 0.0764 -0.0000 -0.0074 20 F :s -0.3265 -0.0000 -0.5456 0.0307 -1.1719 0.0000 1.1868 21 F :pz -0.0812 -0.0000 -0.1402 -0.0042 0.2901 0.0000 0.2236 22 F :pz -0.0609 0.0000 0.1370 -0.0261 -0.1739 -0.0000 -0.0136 23 F :pz 0.0511 -0.0000 -0.3687 0.2402 0.3729 -0.0000 -0.0823 24 F :dxx 0.0037 0.0004 0.0124 -0.0039 0.0064 0.0015 0.0026 25 F :dyy 0.0037 -0.0004 0.0124 -0.0039 0.0064 -0.0015 0.0026 26 F :dzz 0.0023 0.0000 0.0113 -0.0014 0.0038 0.0000 0.0024 27 F :dxx 0.0227 0.0035 0.0806 -0.0133 0.0566 -0.0037 -0.0073 28 F :dyy 0.0227 -0.0035 0.0806 -0.0133 0.0566 0.0037 -0.0073 29 F :dzz 0.0383 0.0000 0.0805 -0.0250 0.0785 -0.0000 -0.0201 30 F :fxxz 0.0049 -0.0004 -0.0095 0.0017 0.0125 0.0006 0.0005 31 F :fyyz 0.0049 0.0004 -0.0095 0.0017 0.0125 -0.0006 0.0005 32 F :fzzz 0.0040 -0.0000 -0.0093 0.0016 0.0122 0.0000 0.0008 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 -0.0000 2 Li :px 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 0.0000 3 Li :px 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000 4 Li :dxz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000 5 Li :dxz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000 6 Li :fxxx 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041 7 Li :fxyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124 8 Li :fxzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000 9 F :px -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000 10 F :px 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000 11 F :px -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000 13 F :dxz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000 14 F :fxxx -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001 15 F :fxyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003 16 F :fxzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :px -3.6985 4.5685 -1.0734 1.7347 2 Li :px 1.2902 -1.0619 0.4016 -0.9585 3 Li :px 1.6052 -2.1316 0.4543 -0.6490 4 Li :dxz -1.0680 -0.6770 -0.5411 0.7664 5 Li :dxz 0.2213 0.0979 -0.4662 -0.0980 6 Li :fxxx 0.3208 -0.3141 0.0316 -0.0562 7 Li :fxyy 0.3208 -0.3141 0.0316 -0.0562 8 Li :fxzz -0.4894 -0.8068 -0.4863 0.3323 9 F :px 0.2807 0.1545 -0.2023 0.2486 10 F :px 0.0452 0.0187 -1.5554 -0.1061 11 F :px 0.7482 0.5713 2.5190 -1.0280 12 F :dxz 0.0178 0.0094 0.0086 -0.0045 13 F :dxz -0.0249 -0.0421 0.0452 1.1117 14 F :fxxx -0.0047 -0.0027 0.1049 0.0144 15 F :fxyy -0.0047 -0.0027 0.1049 0.0144 16 F :fxzz -0.0037 -0.0005 0.1051 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 0.0000 2 Li :py 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 -0.0000 3 Li :py 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000 4 Li :dyz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000 5 Li :dyz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000 6 Li :fxxy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124 7 Li :fyyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041 8 Li :fyzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000 9 F :py -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000 10 F :py 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000 11 F :py -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000 13 F :dyz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000 14 F :fxxy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003 15 F :fyyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001 16 F :fyzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :py -3.6985 4.5685 -1.0734 1.7347 2 Li :py 1.2902 -1.0619 0.4016 -0.9585 3 Li :py 1.6052 -2.1316 0.4543 -0.6490 4 Li :dyz -1.0680 -0.6770 -0.5411 0.7664 5 Li :dyz 0.2213 0.0979 -0.4662 -0.0980 6 Li :fxxy 0.3208 -0.3141 0.0316 -0.0562 7 Li :fyyy 0.3208 -0.3141 0.0316 -0.0562 8 Li :fyzz -0.4894 -0.8068 -0.4863 0.3323 9 F :py 0.2807 0.1545 -0.2023 0.2486 10 F :py 0.0452 0.0187 -1.5554 -0.1061 11 F :py 0.7482 0.5713 2.5190 -1.0280 12 F :dyz 0.0178 0.0094 0.0086 -0.0045 13 F :dyz -0.0249 -0.0421 0.0452 1.1117 14 F :fxxy -0.0047 -0.0027 0.1049 0.0144 15 F :fyyy -0.0047 -0.0027 0.1049 0.0144 16 F :fyzz -0.0037 -0.0005 0.1051 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2404 1.2038 0.8172 -0.1472 0.0427 0.0506 2 Li :dxy 1.1619 -0.7791 -0.4715 0.0251 -0.0241 -0.0059 3 Li :fxyz -0.0489 -0.5696 0.8185 -0.2404 0.0333 0.0861 4 F :dxy 0.0007 -0.0029 0.0089 -0.0107 -0.0229 1.1647 5 F :dxy 0.0069 0.0074 0.0125 1.0376 0.0020 -0.6058 6 F :fxyz -0.0007 -0.0012 0.0004 -0.0011 1.0008 0.0241 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 17:14:21 2019 Host name : nazare063.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 -26.1133 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4294 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 : -107.2612645837865131 Iter. 1: Coupled cluster CC2 energy : -107.2610786953647306 Iter. 2: Coupled cluster CC2 energy : -107.2643888166640238 Iter. 3: Coupled cluster CC2 energy : -107.2656225011232038 Iter. 4: Coupled cluster CC2 energy : -107.2655015450586262 Iter. 5: Coupled cluster CC2 energy : -107.2654804442442611 Iter. 6: Coupled cluster CC2 energy : -107.2655170377377658 Iter. 7: Coupled cluster CC2 energy : -107.2655209055570822 Iter. 8: Coupled cluster CC2 energy : -107.2655189477492002 Iter. 9: Coupled cluster CC2 energy : -107.2655190302506583 Iter. 10: Coupled cluster CC2 energy : -107.2655189193901180 Iter. 11: Coupled cluster CC2 energy : -107.2655188991348183 Iter. 12: Coupled cluster CC2 energy : -107.2655188882127106 Iter. 13: Coupled cluster CC2 energy : -107.2655188898003473 CC2 energy converged to within 0.10D-07 is -107.265518889800 Final 2-norm of the CC vector function: 9.00894344D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total MP2 energy: -107.2612645838 Total CC2 energy: -107.2655188898 +--------------------------------------------+ ! 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 0.2198696829 5.9829584174 2 0.2739764798 7.4552792568 3 0.2797151537 7.6114365175 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.045649206906148 @@ 1 2 -106.991542409984717 @@ 1 3 -106.985803736069016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9790 % Double Excitation Contribution : 8.0210 % ||T1||/||T2|| : 3.3863 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 | | 0.867732 | | 1 1 | 2 2 | 30 | | -0.307292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.065819 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062667 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.084246 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.059142 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062667 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.084246 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.059142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.191811 Printed all double excitations greater than 0.056643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4060 % Double Excitation Contribution : 7.5940 % ||T1||/||T2|| : 3.4883 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 | | 0.602464 | | 2 2 | 2 1 | 58 | | -0.289335 | | 3 3 | 1 1 | 72 | | -0.602464 | | 3 3 | 2 1 | 73 | | 0.289335 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064815 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070818 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.055885 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.055885 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064815 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.070818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192256 Printed all double excitations greater than 0.055114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2254 % Double Excitation Contribution : 8.7746 % ||T1||/||T2|| : 3.2244 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 | | 0.622986 | | 2 2 | 2 1 | 58 | | -0.248606 | | 3 3 | 1 1 | 72 | | 0.622986 | | 3 3 | 2 1 | 73 | | -0.248606 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065014 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072051 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.070906 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061898 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061898 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065014 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.072051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059244 -------------------------- 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 0.2188666200 5.9556636863 2 0.2691204464 7.3231398669 3 0.2726788814 7.4199698067 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.046652269846916 @@ 1 2 -106.996398443357222 @@ 1 3 -106.992840008437952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7998 % Double Excitation Contribution (+/-): 1.1712 % / 2.0290 % ||T1||/||T2|| : 5.4999 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 | | 0.883728 | | 1 1 | 2 2 | 30 | | -0.320854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.039111 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.042832 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.039111 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4085 % Double Excitation Contribution (+/-): 1.0583 % / 1.5332 % ||T1||/||T2|| : 6.1309 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 | | 0.599068 | | 2 2 | 2 1 | 58 | | -0.315043 | | 3 3 | 1 1 | 72 | | 0.599068 | | 3 3 | 2 1 | 73 | | -0.315043 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007232 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008065 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006731 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008780 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011482 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006946 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.014180 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014718 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006533 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007047 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011418 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012340 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.017174 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017826 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009033 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009329 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.011136 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011618 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009015 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009714 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013050 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013919 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.013007 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.013972 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006856 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007303 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007232 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008065 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006731 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008780 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011482 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006946 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.014180 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014718 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006533 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007047 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011418 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.012340 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.017174 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017826 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009033 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009329 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.011136 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011618 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009015 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009714 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013050 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.013919 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.013007 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013972 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006856 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007303 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014932 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.031019 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014219 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015393 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007648 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023739 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012350 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006559 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008466 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011340 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.030475 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025452 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012922 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027943 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026944 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013098 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012259 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011756 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013348 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006867 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018539 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.020804 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025452 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012922 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018225 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013588 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010689 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008529 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007333 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008047 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009839 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027943 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.026944 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013588 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010689 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006722 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.013098 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012259 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008529 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011756 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013348 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007333 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006867 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018539 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.020804 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008047 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009839 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014932 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.031019 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014219 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015393 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007648 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023739 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012350 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006559 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008466 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011340 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006468 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007100 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007100 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006468 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007100 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.006439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2584 % Double Excitation Contribution (+/-): 0.8051 % / 1.9365 % ||T1||/||T2|| : 5.9561 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 | | -0.611574 | | 2 2 | 2 1 | 58 | | 0.303114 | | 3 3 | 1 1 | 72 | | 0.611574 | | 3 3 | 2 1 | 73 | | -0.303114 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.034153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033116 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094533681 5.6995160721 2 0.2854324705 7.7670126218 3 0.2920257595 7.9464251407 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.056065521748422 @@ 2 2 -106.980086419263117 @@ 2 3 -106.973493130308626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8635 % Double Excitation Contribution : 8.1365 % ||T1||/||T2|| : 3.3601 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 | | 0.866053 | | 1 2 | 2 1 | 32 | | -0.311405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.058167 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074624 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.094938 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066395 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062474 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.082431 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.058275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1163 % Double Excitation Contribution : 7.8837 % ||T1||/||T2|| : 3.4183 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 | | 0.849523 | | 2 1 | 2 2 | 17 | | -0.411480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061131 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085645 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058964 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058531 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084021 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058885 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.191955 Printed all double excitations greater than 0.056156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2321 % Double Excitation Contribution : 7.7679 % ||T1||/||T2|| : 3.4458 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 | | 0.257160 | | 1 2 | 2 1 | 32 | | 0.803569 | | 1 2 | 3 1 | 33 | | 0.372551 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059709 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092270 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064706 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077910 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089417762 5.6855949486 2 0.2844154434 7.7393379043 3 0.2895150634 7.8781056246 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.056577113641168 @@ 2 2 -106.981103446448287 @@ 2 3 -106.976003826407307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0384 % Double Excitation Contribution (+/-): 0.9403 % / 2.0213 % ||T1||/||T2|| : 5.7241 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 | | 0.883595 | | 1 2 | 2 1 | 32 | | -0.330452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.047633 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.038617 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.042000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9694 % Double Excitation Contribution (+/-): 1.0474 % / 1.9831 % ||T1||/||T2|| : 5.6566 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 | | 0.864101 | | 2 1 | 2 2 | 17 | | -0.430906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.038122 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.043013 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039134 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1442 % Double Excitation Contribution (+/-): 0.9088 % / 1.9469 % ||T1||/||T2|| : 5.8324 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 | | 0.281158 | | 1 2 | 2 1 | 32 | | 0.806753 | | 1 2 | 3 1 | 33 | | 0.382940 | | 1 2 | 4 1 | 34 | | 0.206033 | | 1 2 | 6 1 | 36 | | -0.201218 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042815 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.034495 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 ******************************************************************************* -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2094533681 5.6995160721 2 0.2854324705 7.7670126218 3 0.2920257595 7.9464251407 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.056065521748422 @@ 3 2 -106.980086419263131 @@ 3 3 -106.973493130308626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8635 % Double Excitation Contribution : 8.1365 % ||T1||/||T2|| : 3.3601 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 | | 0.866053 | | 1 3 | 2 1 | 38 | | -0.311405 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062474 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.082431 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.058275 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.058167 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074624 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.094938 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191691 Printed all double excitations greater than 0.057049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1163 % Double Excitation Contribution : 7.8837 % ||T1||/||T2|| : 3.4183 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 | | 0.849523 | | 3 1 | 2 2 | 17 | | -0.411480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058531 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084021 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058885 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061131 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085645 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058964 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.191955 Printed all double excitations greater than 0.056156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2321 % Double Excitation Contribution : 7.7679 % ||T1||/||T2|| : 3.4458 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 | | 0.257160 | | 1 3 | 2 1 | 38 | | 0.803569 | | 1 3 | 3 1 | 39 | | 0.372551 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077910 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057089 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059709 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092270 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 ******************************************************************************* -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089417762 5.6855949486 2 0.2844154434 7.7393379043 3 0.2895150634 7.8781056246 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.056577113641168 @@ 3 2 -106.981103446448287 @@ 3 3 -106.976003826407307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0384 % Double Excitation Contribution (+/-): 0.9403 % / 2.0213 % ||T1||/||T2|| : 5.7241 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 | | 0.883595 | | 1 3 | 2 1 | 38 | | -0.330452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.042000 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.047633 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.038617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.197016 Printed all double excitations greater than 0.034419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9694 % Double Excitation Contribution (+/-): 1.0474 % / 1.9831 % ||T1||/||T2|| : 5.6566 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 | | 0.864101 | | 3 1 | 2 2 | 17 | | -0.430906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042637 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038122 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.043013 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.039134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1442 % Double Excitation Contribution (+/-): 0.9088 % / 1.9469 % ||T1||/||T2|| : 5.8324 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 | | 0.281158 | | 1 3 | 2 1 | 38 | | 0.806753 | | 1 3 | 3 1 | 39 | | 0.382940 | | 1 3 | 4 1 | 40 | | 0.206033 | | 1 3 | 6 1 | 42 | | -0.201218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038909 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042815 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.034495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033798 ******************************************************************************* -------------------------- 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. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2739761719 7.4552708781 2 0.2752558324 7.4900922108 3 0.3499524967 9.5226918438 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.991542717892941 @@ 4 2 -106.990263057423491 @@ 4 3 -106.915566393067891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9935 % Double Excitation Contribution : 8.0065 % ||T1||/||T2|| : 3.3897 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 | | 0.601177 | | 2 3 | 2 1 | 29 | | -0.288722 | | 3 2 | 1 1 | 13 | | 0.601056 | | 3 2 | 2 1 | 14 | | -0.288662 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059446 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066958 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066971 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.059458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.191826 Printed all double excitations greater than 0.056592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2659 % Double Excitation Contribution : 7.7341 % ||T1||/||T2|| : 3.4540 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 | | -0.603673 | | 2 3 | 2 1 | 29 | | 0.286085 | | 3 2 | 1 1 | 13 | | 0.603819 | | 3 2 | 2 1 | 14 | | -0.286153 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059589 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066720 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066702 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.059573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.192110 Printed all double excitations greater than 0.055620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8198 % Double Excitation Contribution : 8.1802 % ||T1||/||T2|| : 3.3503 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 | | 0.297169 | | 2 3 | 2 1 | 29 | | 0.590237 | | 3 2 | 1 1 | 13 | | 0.297316 | | 3 2 | 2 1 | 14 | | 0.590526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063646 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057202 ******************************************************************************* -------------------------- 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. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2726812507 7.4200342803 2 0.2749618261 7.4820918923 3 0.3492551812 9.5037169229 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.992837639075333 @@ 4 2 -106.990557063728659 @@ 4 3 -106.916263708600681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2584 % Double Excitation Contribution (+/-): 0.8051 % / 1.9365 % ||T1||/||T2|| : 5.9561 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 | | 0.611653 | | 2 3 | 2 1 | 29 | | -0.303123 | | 3 2 | 1 1 | 13 | | 0.611527 | | 3 2 | 2 1 | 14 | | -0.303059 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033524 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1218 % Double Excitation Contribution (+/-): 0.8349 % / 2.0432 % ||T1||/||T2|| : 5.8090 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 | | -0.618843 | | 2 3 | 2 1 | 29 | | 0.294131 | | 3 2 | 1 1 | 13 | | 0.618976 | | 3 2 | 2 1 | 14 | | -0.294192 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034405 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9569 % Double Excitation Contribution (+/-): 0.9537 % / 2.0894 % ||T1||/||T2|| : 5.6446 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 | | 0.315145 | | 2 3 | 2 1 | 29 | | 0.599402 | | 3 2 | 1 1 | 13 | | 0.315339 | | 3 2 | 2 1 | 14 | | 0.599779 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007071 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007066 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008019 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013691 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009560 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.032005 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015570 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015383 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007087 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022812 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008331 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008582 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007434 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008077 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009279 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009655 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007029 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007853 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008378 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007021 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007611 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025940 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012830 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016953 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017712 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008404 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011115 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012190 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013406 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014978 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010875 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011878 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.017121 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018497 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010839 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011403 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009529 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010356 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012742 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.013602 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.013380 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.014365 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017418 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019306 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.025394 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028280 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009253 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013993 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012877 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013554 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018931 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020013 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010885 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014691 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019977 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008142 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007081 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008081 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008793 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011519 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019417 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021682 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008326 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.008577 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007430 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008073 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009275 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009650 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007024 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007847 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008372 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014681 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019966 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008138 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008014 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013681 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013397 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014968 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010866 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011869 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.017109 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018484 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010832 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011395 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009523 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010350 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019412 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021668 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031981 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015558 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015374 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007083 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022799 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007016 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007606 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007077 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008077 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008788 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011512 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012735 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.013595 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.013373 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.014357 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012821 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017702 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012182 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010875 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025927 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017412 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019295 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028260 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013982 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013546 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020001 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016943 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.025375 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008400 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009246 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012869 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011107 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196933 Printed all double excitations greater than 0.006978 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 : -107.2655188898003473 Iter. 1: Coupled cluster CCSD energy : -107.2538059054618174 Iter. 2: Coupled cluster CCSD energy : -107.2568912891836845 Iter. 3: Coupled cluster CCSD energy : -107.2586026560714174 Iter. 4: Coupled cluster CCSD energy : -107.2584357717053365 Iter. 5: Coupled cluster CCSD energy : -107.2583771855056796 Iter. 6: Coupled cluster CCSD energy : -107.2583645472274441 Iter. 7: Coupled cluster CCSD energy : -107.2583549554401401 Iter. 8: Coupled cluster CCSD energy : -107.2583496486469414 Iter. 9: Coupled cluster CCSD energy : -107.2583503080561655 Iter. 10: Coupled cluster CCSD energy : -107.2583503566154235 Iter. 11: Coupled cluster CCSD energy : -107.2583504771790217 Iter. 12: Coupled cluster CCSD energy : -107.2583504949749482 Iter. 13: Coupled cluster CCSD energy : -107.2583504707337454 Iter. 14: Coupled cluster CCSD energy : -107.2583504527145664 Iter. 15: Coupled cluster CCSD energy : -107.2583504492580886 CCSD energy converged to within 0.10D-07 is -107.258350449258 Final 2-norm of the CC vector function: 8.09682597D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2655188898 Total CCSD energy: -107.2583504493 +--------------------------------------------+ ! 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 0.2603922969 7.0856348376 2 0.3051680830 8.3040459557 3 0.3214929390 8.7482678830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.997958152309209 @@ 1 2 -106.953182366237968 @@ 1 3 -106.936857510291517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3393 % Double Excitation Contribution : 4.6607 % ||T1||/||T2|| : 4.5228 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 | | 0.860151 | | 1 1 | 2 2 | 30 | | -0.349681 | | 1 1 | 4 2 | 32 | | -0.205226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.050070 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.043668 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.053509 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.047716 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.053509 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.047716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2439 % Double Excitation Contribution : 4.7561 % ||T1||/||T2|| : 4.4750 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 | | 0.580367 | | 2 2 | 2 1 | 58 | | -0.333467 | | 3 3 | 1 1 | 72 | | -0.580367 | | 3 3 | 2 1 | 73 | | 0.333467 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051159 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.051159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0837 % Double Excitation Contribution : 4.9163 % ||T1||/||T2|| : 4.3978 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 | | 0.629751 | | 2 2 | 2 1 | 58 | | -0.260575 | | 3 3 | 1 1 | 72 | | 0.629751 | | 3 3 | 2 1 | 73 | | -0.260575 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051608 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.046174 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.051608 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044346 -------------------------- 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 0.2578054801 7.0152439699 2 0.2962680221 8.0618629782 3 0.3019489965 8.2164501553 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.000544969178719 @@ 1 2 -106.962082427167061 @@ 1 3 -106.956401452769683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3638 % Double Excitation Contribution (+/-): 0.4824 % / 1.1537 % ||T1||/||T2|| : 7.7536 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 | | 0.859635 | | 1 1 | 2 2 | 30 | | -0.361197 | | 1 1 | 4 2 | 32 | | -0.230286 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.026836 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.026836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5945 % Double Excitation Contribution (+/-): 0.5025 % / 0.9030 % ||T1||/||T2|| : 8.3757 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 | | 0.559075 | | 2 2 | 2 1 | 58 | | -0.356689 | | 3 3 | 1 1 | 72 | | 0.559075 | | 3 3 | 2 1 | 73 | | -0.356689 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004787 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006132 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005391 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005718 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009131 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005625 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007441 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008318 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.004746 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005604 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006128 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.006822 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.010633 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.011877 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007497 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008224 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007190 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008233 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.004977 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005730 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006698 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.004906 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008677 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010277 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.005050 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.005995 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008755 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010514 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006112 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007125 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004787 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006132 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005391 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005718 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009131 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005625 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007441 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.008318 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.004746 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005604 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006128 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006822 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010633 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.011877 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007497 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008224 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007190 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008233 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.004977 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005730 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006698 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.004906 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008677 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010277 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005050 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005995 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008755 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010514 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006112 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007125 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007450 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019010 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.009381 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.012919 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006495 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020341 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009566 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.005039 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008427 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012022 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005957 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014377 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014206 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005949 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.017076 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015077 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.008610 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007305 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008548 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009755 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005036 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013030 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015440 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014206 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005949 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012942 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011961 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007531 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007436 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006265 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006451 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007679 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008939 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.017076 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015077 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011961 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007531 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009011 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.008610 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.007305 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007436 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008548 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009755 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006265 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006451 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005036 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013030 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015440 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007679 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008939 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007450 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019010 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009381 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012919 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006495 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020341 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009566 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005039 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008427 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012022 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005957 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006587 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007149 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007149 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006587 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007149 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.004742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5052 % Double Excitation Contribution (+/-): 0.3412 % / 1.1536 % ||T1||/||T2|| : 8.1178 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 | | -0.578466 | | 2 2 | 2 1 | 58 | | 0.347836 | | 3 3 | 1 1 | 72 | | 0.578466 | | 3 3 | 2 1 | 73 | | -0.347836 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006551 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005749 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005774 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009584 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005657 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007401 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008700 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005593 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.006212 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.007307 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010624 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012457 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006873 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008272 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007260 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008608 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.004951 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.005844 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006997 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.004911 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008845 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010697 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005902 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008918 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010929 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005785 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007028 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006551 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005749 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005774 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009584 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005657 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007401 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.008700 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005593 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006212 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007307 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010624 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012457 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006873 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008272 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007260 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008608 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.004951 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005844 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006997 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.004911 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008845 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010697 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005902 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008918 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010929 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005785 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007028 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.008079 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.020194 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009913 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013484 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006798 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021176 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009795 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005100 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008380 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011844 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005315 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.017089 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005601 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016729 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.013839 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.020389 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006584 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010373 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008462 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010734 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005420 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013285 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016374 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005601 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016729 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.014675 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.006650 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.013534 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008367 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005550 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007278 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007187 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009148 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013839 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020389 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.006650 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.013534 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009593 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.006584 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.010373 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008367 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008462 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010734 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005550 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007278 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005420 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013285 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016374 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007187 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009148 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008079 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020194 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009913 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013484 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006798 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021176 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009795 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005100 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008380 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011844 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005315 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006832 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007403 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007294 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006832 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007294 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.004890 ******************************************************************************* -------------------------- 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 0.2446628983 6.6576161287 2 0.3221726209 8.7667629679 3 0.3255285211 8.8580816597 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.013687550915009 @@ 2 2 -106.936177828408077 @@ 2 3 -106.932821928129812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1170 % Double Excitation Contribution : 4.8830 % ||T1||/||T2|| : 4.4135 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 | | 0.861353 | | 1 2 | 2 1 | 32 | | -0.347631 | | 1 2 | 4 1 | 34 | | -0.212872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.044934 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.068058 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.062872 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.053567 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.047584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3583 % Double Excitation Contribution : 4.6417 % ||T1||/||T2|| : 4.5325 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 | | 0.811062 | | 2 1 | 2 2 | 17 | | -0.478971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.052506 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045953 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.050833 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045441 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.044691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2809 % Double Excitation Contribution : 4.7191 % ||T1||/||T2|| : 4.4934 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 | | 0.289655 | | 1 2 | 2 1 | 32 | | 0.767308 | | 1 2 | 3 1 | 33 | | 0.421758 | | 1 2 | 6 1 | 36 | | -0.210339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.062500 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058931 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.048048 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043447 ******************************************************************************* -------------------------- 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 0.2421264743 6.5885965197 2 0.3197862245 8.7018258205 3 0.3215936842 8.7510093004 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.016223974954912 @@ 2 2 -106.938564224737405 @@ 2 3 -106.936756765053076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3944 % Double Excitation Contribution (+/-): 0.4040 % / 1.2016 % ||T1||/||T2|| : 7.8284 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 | | 0.861258 | | 1 2 | 2 1 | 32 | | -0.372143 | | 1 2 | 4 1 | 34 | | -0.236936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.033267 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.031248 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.026927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.4263 % / 1.1353 % ||T1||/||T2|| : 7.9395 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 | | 0.811962 | | 2 1 | 2 2 | 17 | | -0.500143 | | 2 1 | 3 2 | 18 | | 0.210177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025564 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4524 % Double Excitation Contribution (+/-): 0.3852 % / 1.1623 % ||T1||/||T2|| : 7.9760 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 | | 0.328130 | | 1 2 | 2 1 | 32 | | 0.753232 | | 1 2 | 3 1 | 33 | | 0.431826 | | 1 2 | 4 1 | 34 | | 0.209456 | | 1 2 | 6 1 | 36 | | -0.242520 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028619 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024880 ******************************************************************************* -------------------------- 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 0.2446628983 6.6576161287 2 0.3221726209 8.7667629679 3 0.3255285211 8.8580816597 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.013687550915009 @@ 3 2 -106.936177828408077 @@ 3 3 -106.932821928129812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1170 % Double Excitation Contribution : 4.8830 % ||T1||/||T2|| : 4.4135 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 | | 0.861353 | | 1 3 | 2 1 | 38 | | -0.347631 | | 1 3 | 4 1 | 40 | | -0.212872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.053567 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.047584 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.044934 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.068058 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.062872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195056 Printed all double excitations greater than 0.044195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3583 % Double Excitation Contribution : 4.6417 % ||T1||/||T2|| : 4.5325 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 | | 0.811062 | | 3 1 | 2 2 | 17 | | -0.478971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.050833 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045441 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.052506 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045953 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.044691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2809 % Double Excitation Contribution : 4.7191 % ||T1||/||T2|| : 4.4934 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 | | 0.289655 | | 1 3 | 2 1 | 38 | | 0.767308 | | 1 3 | 3 1 | 39 | | 0.421758 | | 1 3 | 6 1 | 42 | | -0.210339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.048048 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045135 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.062500 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043447 ******************************************************************************* -------------------------- 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 0.2421264743 6.5885965197 2 0.3197862245 8.7018258205 3 0.3215936842 8.7510093004 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.016223974954912 @@ 3 2 -106.938564224737405 @@ 3 3 -106.936756765053090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3944 % Double Excitation Contribution (+/-): 0.4040 % / 1.2016 % ||T1||/||T2|| : 7.8284 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 | | 0.861258 | | 1 3 | 2 1 | 38 | | -0.372143 | | 1 3 | 4 1 | 40 | | -0.236936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.026927 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.033267 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.031248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4384 % Double Excitation Contribution (+/-): 0.4263 % / 1.1353 % ||T1||/||T2|| : 7.9395 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 | | 0.811962 | | 3 1 | 2 2 | 17 | | -0.500143 | | 3 1 | 3 2 | 18 | | 0.210177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025533 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.024993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4524 % Double Excitation Contribution (+/-): 0.3852 % / 1.1623 % ||T1||/||T2|| : 7.9760 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 | | 0.328130 | | 1 3 | 2 1 | 38 | | 0.753232 | | 1 3 | 3 1 | 39 | | 0.431826 | | 1 3 | 4 1 | 40 | | 0.209456 | | 1 3 | 6 1 | 42 | | -0.242520 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028619 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024880 ******************************************************************************* -------------------------- 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 0.3051674174 8.3040278438 2 0.3064640056 8.3393098035 3 0.3868108229 10.5256579190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.953183031837639 @@ 4 2 -106.951886443635701 @@ 4 3 -106.871539626341416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0617 % Double Excitation Contribution : 4.9383 % ||T1||/||T2|| : 4.3875 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 | | 0.579809 | | 2 3 | 2 1 | 29 | | -0.333144 | | 3 2 | 1 1 | 13 | | 0.579808 | | 3 2 | 2 1 | 14 | | -0.333143 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046139 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.194999 Printed all double excitations greater than 0.044445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3037 % Double Excitation Contribution : 4.6963 % ||T1||/||T2|| : 4.5048 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 | | -0.581837 | | 2 3 | 2 1 | 29 | | 0.331872 | | 3 2 | 1 1 | 13 | | 0.581833 | | 3 2 | 2 1 | 14 | | -0.331870 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045393 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.045394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2102 % Double Excitation Contribution : 4.7898 % ||T1||/||T2|| : 4.4584 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 | | 0.360498 | | 2 3 | 2 1 | 29 | | 0.564011 | | 3 2 | 1 1 | 13 | | 0.360593 | | 3 2 | 2 1 | 14 | | 0.564161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044164 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195151 Printed all double excitations greater than 0.043771 ******************************************************************************* -------------------------- 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 0.3019500165 8.2164779122 2 0.3060104286 8.3269673457 3 0.3856133363 10.4930726514 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.956400432720741 @@ 4 2 -106.952340020628483 @@ 4 3 -106.872737112927808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5052 % Double Excitation Contribution (+/-): 0.3412 % / 1.1536 % ||T1||/||T2|| : 8.1177 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 | | 0.578499 | | 2 3 | 2 1 | 29 | | -0.347763 | | 3 2 | 1 1 | 13 | | 0.578502 | | 3 2 | 2 1 | 14 | | -0.347764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006832 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006832 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007294 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007403 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007403 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007294 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013685 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006776 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021251 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007587 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012952 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007281 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008682 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011985 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005332 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005281 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007401 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008699 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006213 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007308 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010624 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012459 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007261 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008609 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005845 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006998 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008845 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010699 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008918 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010930 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005603 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011099 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013840 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018131 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006583 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008986 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008462 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010536 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005443 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013284 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016305 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005591 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006871 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008269 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.004950 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.004909 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005899 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005783 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007026 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006610 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006645 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010368 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006181 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005548 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006971 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007184 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008999 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006552 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005750 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005774 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009586 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006552 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005750 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005774 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009586 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009504 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013707 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022462 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011305 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005655 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.004969 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008059 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007401 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.008699 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006213 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007308 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010624 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012458 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007261 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008609 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005845 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006998 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008845 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010699 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013707 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022462 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011304 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013685 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006776 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021251 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005591 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006871 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008269 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.004950 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.004909 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004969 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008059 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012952 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.007281 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008682 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011985 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005332 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005281 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008918 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010930 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007587 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005655 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005899 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005783 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007026 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011099 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018131 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008986 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010536 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005443 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016305 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009504 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005603 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006610 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010368 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006181 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006971 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008999 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013840 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006645 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006583 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008462 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005548 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013284 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.004891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4285 % Double Excitation Contribution (+/-): 0.3537 % / 1.2178 % ||T1||/||T2|| : 7.9142 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 | | -0.590237 | | 2 3 | 2 1 | 29 | | 0.338046 | | 3 2 | 1 1 | 13 | | 0.590239 | | 3 2 | 2 1 | 14 | | -0.338047 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006994 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006994 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007477 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007477 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007477 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007477 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014053 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006948 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021757 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007876 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013232 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007441 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008576 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011725 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005744 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007529 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008847 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006309 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007447 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012655 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007387 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008756 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005918 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007107 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009011 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010895 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009057 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011112 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005988 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011475 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014562 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018619 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006919 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009196 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008848 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010701 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005554 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013780 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016556 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005420 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006646 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007999 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005688 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005576 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006787 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006693 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006797 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010230 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006170 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005710 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006754 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007177 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008615 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006690 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005873 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005883 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009770 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006690 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005873 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005883 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009770 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011356 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014957 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023382 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011798 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005480 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007170 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009172 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007529 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008847 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.006309 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.007447 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012655 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007387 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.008756 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005918 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007107 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009011 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010895 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014957 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023382 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011798 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014053 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006948 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021756 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005420 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006646 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007999 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007170 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009172 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013232 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.007441 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008576 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011725 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005744 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009057 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011112 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007876 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005480 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005688 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005576 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006787 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011475 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018619 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009196 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010701 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005554 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016556 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011356 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005988 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006693 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010230 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.006170 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006754 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008615 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014562 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006797 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.006919 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008848 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005710 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013780 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.005014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4088 % Double Excitation Contribution (+/-): 0.3941 % / 1.1971 % ||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 | | 0.382790 | | 2 3 | 2 1 | 29 | | 0.560251 | | 3 2 | 1 1 | 13 | | 0.382742 | | 3 2 | 2 1 | 14 | | 0.560173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006617 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006618 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007072 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007169 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007170 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007073 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008743 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014825 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021629 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011008 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013496 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006450 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020271 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005573 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005412 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.005506 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006581 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007561 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005068 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005905 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006383 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007596 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005607 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006946 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013495 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008322 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011413 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012476 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006200 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.005541 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005325 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006503 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009609 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011562 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006994 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008573 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005734 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006695 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.010384 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.012507 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.006873 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008256 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006040 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007213 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008344 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.010198 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008959 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010992 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009363 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010013 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013776 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017413 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008386 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010566 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.005134 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012496 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015485 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006495 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006495 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006300 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009978 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015401 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.007282 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006297 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.005670 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005605 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009316 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010773 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012649 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005412 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.005506 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006582 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007562 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005069 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.005905 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006384 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007598 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009979 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015403 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.007283 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008744 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014827 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006995 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008575 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005735 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006696 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.010385 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.012509 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.006875 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008257 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006041 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007214 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010774 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012651 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021632 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011010 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013498 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006451 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020274 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005574 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005608 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006947 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006298 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.005670 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005606 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009317 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008346 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.010199 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008961 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010994 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008323 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012478 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.005541 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006504 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011563 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006301 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013497 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009365 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010015 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017416 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008909 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010567 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.005135 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015487 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011415 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013778 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006201 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005325 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008388 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009611 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.005046 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 : -107.2583504492580886 Iter. 1: Coupled cluster CC3 energy : -107.2675370144286262 Iter. 2: Coupled cluster CC3 energy : -107.2669224592937951 Iter. 3: Coupled cluster CC3 energy : -107.2670335947928777 Iter. 4: Coupled cluster CC3 energy : -107.2671053020655449 Iter. 5: Coupled cluster CC3 energy : -107.2671145567276056 Iter. 6: Coupled cluster CC3 energy : -107.2671075491640238 Iter. 7: Coupled cluster CC3 energy : -107.2671080625343905 Iter. 8: Coupled cluster CC3 energy : -107.2671087910573817 Iter. 9: Coupled cluster CC3 energy : -107.2671085891485205 Iter. 10: Coupled cluster CC3 energy : -107.2671086621443521 Iter. 11: Coupled cluster CC3 energy : -107.2671086704810079 CC3 energy converged to within 0.10D-07 is -107.267108670481 Final 2-norm of the CC vector function: 1.11557860D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2583504493 Total CC3 energy: -107.2671086705 +--------------------------------------------+ ! 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= 0.321493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559997253 6.9661068837 2 0.3043510795 8.2818141593 3 0.3172876850 8.6338371024 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.011108945146532 @@ 1 2 -106.962757590970071 @@ 1 3 -106.949820985453599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7954 % Double Excitation Contribution : 9.2046 % ||T1||/||T2|| : 3.1407 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 | | 0.840915 | | 1 1 | 2 2 | 30 | | -0.334959 | | 1 1 | 3 2 | 31 | | 0.192414 | | 1 1 | 4 2 | 32 | | -0.198002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069926 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067931 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091615 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067931 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8758 % Double Excitation Contribution : 8.1242 % ||T1||/||T2|| : 3.3629 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 | | 0.568617 | | 2 2 | 2 1 | 58 | | -0.329950 | | 3 3 | 1 1 | 72 | | -0.568617 | | 3 3 | 2 1 | 73 | | 0.329950 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065554 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072901 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065554 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3382 % Double Excitation Contribution : 9.6618 % ||T1||/||T2|| : 3.0578 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 | | 0.607505 | | 2 2 | 2 1 | 58 | | -0.269950 | | 3 3 | 1 1 | 72 | | 0.607505 | | 3 3 | 2 1 | 73 | | -0.269950 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067187 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.075389 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.071913 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066137 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066137 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067187 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.190093 Printed all double excitations greater than 0.062167 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= 0.317288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256013 6.966456 2 0.304359 8.282025 3 0.317300 8.634175 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.949808562998285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8133 % Double Excitation Contribution : 9.1867 % ||T1||/||T2|| : 3.1441 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 | | 0.841002 | | 1 1 | 2 2 | 30 | | -0.334986 | | 1 1 | 3 2 | 31 | | 0.192429 | | 1 1 | 4 2 | 32 | | -0.198022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069873 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067807 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091487 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067807 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8865 % Double Excitation Contribution : 8.1135 % ||T1||/||T2|| : 3.3653 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 | | 0.568674 | | 2 2 | 2 1 | 58 | | -0.329939 | | 3 3 | 1 1 | 72 | | -0.568674 | | 3 3 | 2 1 | 73 | | 0.329939 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065479 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072846 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065479 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.191715 Printed all double excitations greater than 0.056968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3568 % Double Excitation Contribution : 9.6432 % ||T1||/||T2|| : 3.0610 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 | | 0.607565 | | 2 2 | 2 1 | 58 | | -0.269984 | | 3 3 | 1 1 | 72 | | 0.607565 | | 3 3 | 2 1 | 73 | | -0.269984 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067094 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.075314 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.071769 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066051 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066051 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067094 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062107 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= 0.304359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256053 6.967554 2 0.304365 8.282186 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.962743934246660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8675 % Double Excitation Contribution : 9.1325 % ||T1||/||T2|| : 3.1544 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 | | 0.841265 | | 1 1 | 2 2 | 30 | | -0.335082 | | 1 1 | 3 2 | 31 | | 0.192464 | | 1 1 | 4 2 | 32 | | -0.198072 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069712 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067428 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091102 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067428 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190649 Printed all double excitations greater than 0.060440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9193 % Double Excitation Contribution : 8.0807 % ||T1||/||T2|| : 3.3727 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 | | 0.568819 | | 2 2 | 2 1 | 58 | | -0.329937 | | 3 3 | 1 1 | 72 | | -0.568819 | | 3 3 | 2 1 | 73 | | 0.329937 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065240 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072661 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065240 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191749 Printed all double excitations greater than 0.056853 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256214 6.971939 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256214 6.971944 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 -107.010894445442602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0582 % Double Excitation Contribution : 8.9418 % ||T1||/||T2|| : 3.1911 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 | | 0.842021 | | 1 1 | 2 2 | 30 | | -0.335741 | | 1 1 | 3 2 | 31 | | 0.192327 | | 1 1 | 4 2 | 32 | | -0.198513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069136 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066061 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.089717 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066061 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.089717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.190849 Printed all double excitations greater than 0.059806 -------------------------- 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= 0.301949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2542382428 6.9181745057 2 0.2972213182 8.0878034855 3 0.3020129617 8.2181907359 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.012870427682230 @@ 1 2 -106.969887352260514 @@ 1 3 -106.965095708827960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3915 % Double Excitation Contribution (+/-): 1.2927 % / 2.3158 % ||T1||/||T2|| : 5.1684 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 | | 0.855971 | | 1 1 | 2 2 | 30 | | -0.350605 | | 1 1 | 4 2 | 32 | | -0.222724 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041724 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046324 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041724 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 1.1171 % / 1.4678 % ||T1||/||T2|| : 6.1389 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 | | 0.559299 | | 2 2 | 2 1 | 58 | | -0.354219 | | 3 3 | 1 1 | 72 | | 0.559299 | | 3 3 | 2 1 | 73 | | -0.354219 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007574 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009864 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007894 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013710 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014359 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008105 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008975 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010031 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010719 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016095 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017163 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010698 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011279 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009812 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010805 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007440 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008462 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009882 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011533 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006549 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009835 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011686 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006840 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007859 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007574 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009864 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007894 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013710 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014359 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008105 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008975 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010031 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010719 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016095 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017163 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010698 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011279 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009812 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010805 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007440 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008462 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009882 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011533 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006549 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009835 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006840 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007859 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012200 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028173 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013759 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015682 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007600 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022541 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013818 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007022 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010123 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013152 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029856 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027692 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010979 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028944 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024663 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014784 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011814 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011250 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012477 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014827 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017508 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027692 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010979 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023286 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018986 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011947 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011703 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007964 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008146 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008423 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009978 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028944 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024663 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018986 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011947 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011867 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014784 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011814 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011703 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011250 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012477 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007964 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008146 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014827 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017508 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008423 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009978 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012200 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028173 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013759 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015682 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007600 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022541 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013818 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007022 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010123 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013152 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006991 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006991 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.006431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution (+/-): 0.6627 % / 2.0871 % ||T1||/||T2|| : 5.9469 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 | | -0.575562 | | 2 2 | 2 1 | 58 | | 0.345707 | | 3 3 | 1 1 | 72 | | 0.575562 | | 3 3 | 2 1 | 73 | | -0.345707 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.008062 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006694 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010319 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.013876 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014971 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007644 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008999 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010198 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011419 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016204 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.017945 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010024 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011392 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009928 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.011268 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007575 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008823 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010033 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011975 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009974 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012116 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007799 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008062 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006694 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010319 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013876 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014971 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007644 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008999 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010198 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011419 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016204 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017945 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010024 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011392 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009928 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011268 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007575 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008823 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010033 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011975 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009974 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012116 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007799 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013114 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029765 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.014476 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016325 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.007930 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023386 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014163 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007119 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010126 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013025 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.032663 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.011035 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.030202 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023953 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.032393 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011291 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016670 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011196 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013576 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.015244 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018303 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011035 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.030202 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.024692 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011201 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.020332 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.012487 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007285 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008991 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008186 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009945 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023953 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.032393 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011201 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.020332 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.012056 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011291 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016670 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.012487 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011196 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013576 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007285 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008991 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015244 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018303 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008186 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009945 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013114 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029765 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014476 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016325 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007930 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023386 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014163 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007119 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013025 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007216 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007887 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007787 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007216 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007787 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.006633 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= 0.302013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254239 6.918195 2 0.297222 8.087819 3 0.302014 8.218207 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.965095129178124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3915 % Double Excitation Contribution (+/-): 1.2927 % / 2.3158 % ||T1||/||T2|| : 5.1684 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 | | 0.855971 | | 1 1 | 2 2 | 30 | | -0.350605 | | 1 1 | 4 2 | 32 | | -0.222724 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041724 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046324 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041724 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4151 % Double Excitation Contribution (+/-): 1.1171 % / 1.4678 % ||T1||/||T2|| : 6.1389 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 | | 0.559299 | | 2 2 | 2 1 | 58 | | -0.354219 | | 3 3 | 1 1 | 72 | | 0.559299 | | 3 3 | 2 1 | 73 | | -0.354219 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007574 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009864 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007894 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013710 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014359 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008105 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008975 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010031 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010719 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016095 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017163 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010698 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011279 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009812 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010805 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007440 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008462 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009882 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011533 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006549 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009835 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011686 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006840 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007859 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007574 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009864 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007894 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013710 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014359 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008105 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008975 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010031 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010719 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016095 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017163 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010698 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011279 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009812 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010805 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007440 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008462 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009882 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011533 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006549 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009835 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006840 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007859 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012200 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028173 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013759 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015682 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007600 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022541 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013818 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007022 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010123 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013152 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029856 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027692 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010979 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028944 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024663 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014784 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011814 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011250 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012477 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014827 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017508 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027692 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010979 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023286 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018986 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011947 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011703 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007964 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008146 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008423 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009978 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028944 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024663 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018986 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011947 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011867 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014784 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011814 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011703 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011250 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012477 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007964 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008146 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014827 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017508 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008423 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009978 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012200 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028173 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013759 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015682 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007600 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022541 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013818 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007022 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010123 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013152 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006991 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006991 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.006431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2501 % Double Excitation Contribution (+/-): 0.6627 % / 2.0871 % ||T1||/||T2|| : 5.9469 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 | | -0.575562 | | 2 2 | 2 1 | 58 | | 0.345707 | | 3 3 | 1 1 | 72 | | 0.575562 | | 3 3 | 2 1 | 73 | | -0.345707 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.008062 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006694 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010319 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.013876 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014971 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007644 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008999 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010198 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011419 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016204 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.017945 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010024 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011392 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009928 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.011268 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007575 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008823 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010033 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011975 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009974 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012116 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007799 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008062 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006694 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010319 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013876 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014971 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007644 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008999 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010198 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011419 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016204 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017945 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010024 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011392 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009928 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011268 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007575 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008823 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010033 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011975 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009974 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012116 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007799 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013114 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029765 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.014476 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016325 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.007930 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023386 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014163 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007119 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010126 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013025 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.032663 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.011035 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.030202 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023953 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.032393 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011291 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016670 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011196 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013576 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.015244 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018303 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011035 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.030202 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.024692 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011201 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.020332 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.012487 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007285 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008991 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008186 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009945 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023953 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.032393 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011201 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.020332 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.012056 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011291 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016670 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.012487 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011196 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013576 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007285 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008991 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015244 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018303 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008186 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009945 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013114 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029765 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014476 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016325 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007930 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023386 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014163 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007119 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013025 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007216 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007887 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007787 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007216 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007787 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.006633 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= 0.297222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254260 6.918763 2 0.297223 8.087841 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.969885961495052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4005 % Double Excitation Contribution (+/-): 1.2890 % / 2.3105 % ||T1||/||T2|| : 5.1751 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 | | 0.856024 | | 1 1 | 2 2 | 30 | | -0.350598 | | 1 1 | 4 2 | 32 | | -0.222737 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041657 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046254 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041657 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4194 % Double Excitation Contribution (+/-): 1.1149 % / 1.4658 % ||T1||/||T2|| : 6.1441 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 | | 0.559323 | | 2 2 | 2 1 | 58 | | -0.354220 | | 3 3 | 1 1 | 72 | | 0.559323 | | 3 3 | 2 1 | 73 | | -0.354220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007569 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009862 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007880 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013689 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014337 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008095 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008964 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010018 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010704 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016080 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017147 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010689 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011271 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009806 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010798 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007436 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008457 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009880 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011530 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006548 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009833 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011684 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006838 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007857 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007569 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009862 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007880 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013689 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014337 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008095 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008964 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010018 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010704 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016080 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017147 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010689 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011271 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009806 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010798 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007436 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008457 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009880 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011530 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006548 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009833 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011684 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006838 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007857 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012180 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028141 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013748 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015676 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007597 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022537 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013803 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007016 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010119 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013150 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029800 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027648 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010961 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028909 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024630 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014767 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011801 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011244 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012471 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014823 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017504 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027648 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010961 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023255 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018969 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011933 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011692 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008142 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008421 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009975 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028909 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024630 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018969 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011933 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011864 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014767 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011801 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011692 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011244 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012471 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008142 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014823 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017504 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008421 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009975 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012180 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028141 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013748 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015676 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007597 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022537 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013803 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007016 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010119 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013150 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006990 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006990 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.197403 Printed all double excitations greater than 0.006426 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254371 6.921775 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254372 6.921809 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.012736852579735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4816 % Double Excitation Contribution (+/-): 1.2517 % / 2.2667 % ||T1||/||T2|| : 5.2366 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 | | 0.856280 | | 1 1 | 2 2 | 30 | | -0.350883 | | 1 1 | 4 2 | 32 | | -0.223069 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040989 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.045620 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040989 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.045620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037515 ******************************************************************************* -------------------------- 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= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421379385 6.5889084757 2 0.3196911159 8.6992377821 3 0.3248462850 8.8395170701 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.024970732004888 @@ 2 2 -106.947417554625090 @@ 2 3 -106.942262385487282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9030 % Double Excitation Contribution : 9.0970 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.841579 | | 1 2 | 2 1 | 32 | | -0.337396 | | 1 2 | 4 1 | 34 | | -0.208707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073471 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.101131 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067890 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066544 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4276 % Double Excitation Contribution : 8.5724 % ||T1||/||T2|| : 3.2658 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 | | 0.796018 | | 2 1 | 2 2 | 17 | | -0.473227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061762 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085593 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060033 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084247 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5981 % Double Excitation Contribution : 8.4019 % ||T1||/||T2|| : 3.3018 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 | | 0.278925 | | 1 2 | 2 1 | 32 | | 0.756314 | | 1 2 | 3 1 | 33 | | 0.415590 | | 1 2 | 4 1 | 34 | | 0.193332 | | 1 2 | 6 1 | 36 | | -0.205743 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059284 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090403 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064239 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 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= 0.324846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242138 6.588910 2 0.319691 8.699223 3 0.324845 8.839496 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.942263176634441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9030 % Double Excitation Contribution : 9.0970 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.841578 | | 1 2 | 2 1 | 32 | | -0.337398 | | 1 2 | 4 1 | 34 | | -0.208707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073471 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.101131 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067890 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066544 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4276 % Double Excitation Contribution : 8.5724 % ||T1||/||T2|| : 3.2658 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 | | 0.796018 | | 2 1 | 2 2 | 17 | | -0.473227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061762 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085593 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060033 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084247 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5981 % Double Excitation Contribution : 8.4019 % ||T1||/||T2|| : 3.3018 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 | | 0.278926 | | 1 2 | 2 1 | 32 | | 0.756313 | | 1 2 | 3 1 | 33 | | 0.415590 | | 1 2 | 4 1 | 34 | | 0.193332 | | 1 2 | 6 1 | 36 | | -0.205743 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059284 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090403 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064239 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 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= 0.319691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242150 6.589237 2 0.319699 8.699465 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.947409214363944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9243 % Double Excitation Contribution : 9.0757 % ||T1||/||T2|| : 3.1652 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 | | 0.841673 | | 1 2 | 2 1 | 32 | | -0.337447 | | 1 2 | 4 1 | 34 | | -0.208714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073336 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.100986 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067891 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066390 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4470 % Double Excitation Contribution : 8.5530 % ||T1||/||T2|| : 3.2698 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 | | 0.796126 | | 2 1 | 2 2 | 17 | | -0.473250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061630 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085453 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059896 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084104 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191256 Printed all double excitations greater than 0.058491 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242300 6.593325 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242300 6.593327 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.024808352773150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1881 % Double Excitation Contribution : 8.8119 % ||T1||/||T2|| : 3.2169 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 | | 0.842924 | | 1 2 | 2 1 | 32 | | -0.337974 | | 1 2 | 4 1 | 34 | | -0.208974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071688 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.099246 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067830 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064409 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.086695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 ******************************************************************************* -------------------------- 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= 0.321594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405499550 6.5456972480 2 0.3179784566 8.6526339542 3 0.3215035622 8.7485569566 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.026558715452325 @@ 2 2 -106.949130213837563 @@ 2 3 -106.945605108255933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7485 % Double Excitation Contribution (+/-): 0.9379 % / 2.3136 % ||T1||/||T2|| : 5.4548 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 | | 0.857037 | | 1 2 | 2 1 | 32 | | -0.362320 | | 1 2 | 4 1 | 34 | | -0.230875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050532 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040761 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 0.9862 % / 2.1606 % ||T1||/||T2|| : 5.5478 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 | | 0.808595 | | 2 1 | 2 2 | 17 | | -0.496740 | | 2 1 | 3 2 | 18 | | 0.202790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042578 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038705 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0288 % Double Excitation Contribution (+/-): 0.8474 % / 2.1238 % ||T1||/||T2|| : 5.7146 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 | | 0.312696 | | 1 2 | 2 1 | 32 | | 0.753407 | | 1 2 | 3 1 | 33 | | 0.427569 | | 1 2 | 4 1 | 34 | | 0.215550 | | 1 2 | 6 1 | 36 | | -0.237864 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042383 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034474 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= 0.321504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240549 6.545671 2 0.317978 8.652608 3 0.321503 8.748532 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.945606010053595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7485 % Double Excitation Contribution (+/-): 0.9379 % / 2.3136 % ||T1||/||T2|| : 5.4548 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 | | 0.857037 | | 1 2 | 2 1 | 32 | | -0.362320 | | 1 2 | 4 1 | 34 | | -0.230874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050532 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040761 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 0.9862 % / 2.1606 % ||T1||/||T2|| : 5.5478 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 | | 0.808595 | | 2 1 | 2 2 | 17 | | -0.496740 | | 2 1 | 3 2 | 18 | | 0.202790 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042578 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038705 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0288 % Double Excitation Contribution (+/-): 0.8474 % / 2.1238 % ||T1||/||T2|| : 5.7146 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 | | 0.312696 | | 1 2 | 2 1 | 32 | | 0.753408 | | 1 2 | 3 1 | 33 | | 0.427569 | | 1 2 | 4 1 | 34 | | 0.215551 | | 1 2 | 6 1 | 36 | | -0.237864 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042383 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034474 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= 0.317978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240562 6.546036 2 0.317986 8.652846 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.949122433835967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7538 % Double Excitation Contribution (+/-): 0.9361 % / 2.3100 % ||T1||/||T2|| : 5.4595 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 | | 0.857065 | | 1 2 | 2 1 | 32 | | -0.362327 | | 1 2 | 4 1 | 34 | | -0.230866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050487 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040712 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8581 % Double Excitation Contribution (+/-): 0.9844 % / 2.1574 % ||T1||/||T2|| : 5.5523 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 | | 0.808630 | | 2 1 | 2 2 | 17 | | -0.496747 | | 2 1 | 3 2 | 18 | | 0.202781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042533 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038661 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240657 6.548621 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.026451283040601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution (+/-): 0.8974 % / 2.2380 % ||T1||/||T2|| : 5.5582 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 | | 0.857364 | | 1 2 | 2 1 | 32 | | -0.362856 | | 1 2 | 4 1 | 34 | | -0.231314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.049548 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039602 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.044100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 ******************************************************************************* -------------------------- 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= 0.325529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421379385 6.5889084757 2 0.3196911159 8.6992377821 3 0.3248462850 8.8395170701 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.024970732004888 @@ 3 2 -106.947417554625090 @@ 3 3 -106.942262385487282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9030 % Double Excitation Contribution : 9.0970 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.841579 | | 1 3 | 2 1 | 38 | | -0.337396 | | 1 3 | 4 1 | 40 | | -0.208707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066544 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088851 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073471 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.101131 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4276 % Double Excitation Contribution : 8.5724 % ||T1||/||T2|| : 3.2658 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 | | 0.796018 | | 3 1 | 2 2 | 17 | | -0.473227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060033 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084247 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061762 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085593 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5981 % Double Excitation Contribution : 8.4019 % ||T1||/||T2|| : 3.3018 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 | | 0.278925 | | 1 3 | 2 1 | 38 | | 0.756314 | | 1 3 | 3 1 | 39 | | 0.415590 | | 1 3 | 4 1 | 40 | | 0.193332 | | 1 3 | 6 1 | 42 | | -0.205743 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077020 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059284 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090403 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 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= 0.324846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242138 6.588910 2 0.319691 8.699223 3 0.324845 8.839496 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.942263176634427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9030 % Double Excitation Contribution : 9.0970 % ||T1||/||T2|| : 3.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.841578 | | 1 3 | 2 1 | 38 | | -0.337398 | | 1 3 | 4 1 | 40 | | -0.208707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066544 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088851 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073471 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.101131 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.190686 Printed all double excitations greater than 0.060322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4276 % Double Excitation Contribution : 8.5724 % ||T1||/||T2|| : 3.2658 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 | | 0.796018 | | 3 1 | 2 2 | 17 | | -0.473227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060033 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084247 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061762 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085593 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191236 Printed all double excitations greater than 0.058557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5981 % Double Excitation Contribution : 8.4019 % ||T1||/||T2|| : 3.3018 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 | | 0.278926 | | 1 3 | 2 1 | 38 | | 0.756313 | | 1 3 | 3 1 | 39 | | 0.415590 | | 1 3 | 4 1 | 40 | | 0.193332 | | 1 3 | 6 1 | 42 | | -0.205743 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077020 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059284 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090403 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.191414 Printed all double excitations greater than 0.057972 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= 0.319691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242150 6.589237 2 0.319699 8.699465 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.947409214363944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9243 % Double Excitation Contribution : 9.0757 % ||T1||/||T2|| : 3.1652 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 | | 0.841673 | | 1 3 | 2 1 | 38 | | -0.337447 | | 1 3 | 4 1 | 40 | | -0.208714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066390 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088690 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073336 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.100986 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4470 % Double Excitation Contribution : 8.5530 % ||T1||/||T2|| : 3.2698 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 | | 0.796126 | | 3 1 | 2 2 | 17 | | -0.473250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059896 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084104 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061630 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085453 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.191256 Printed all double excitations greater than 0.058491 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242300 6.593325 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242300 6.593327 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.024808352773150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1881 % Double Excitation Contribution : 8.8119 % ||T1||/||T2|| : 3.2169 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 | | 0.842924 | | 1 3 | 2 1 | 38 | | -0.337974 | | 1 3 | 4 1 | 40 | | -0.208974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064409 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.086695 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071688 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.099246 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.190985 Printed all double excitations greater than 0.059370 ******************************************************************************* -------------------------- 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= 0.321594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2405499550 6.5456972480 2 0.3179784566 8.6526339542 3 0.3215035622 8.7485569566 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.026558715452310 @@ 3 2 -106.949130213837563 @@ 3 3 -106.945605108255933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7485 % Double Excitation Contribution (+/-): 0.9379 % / 2.3136 % ||T1||/||T2|| : 5.4548 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 | | 0.857037 | | 1 3 | 2 1 | 38 | | -0.362320 | | 1 3 | 4 1 | 40 | | -0.230875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045192 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050532 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 0.9862 % / 2.1606 % ||T1||/||T2|| : 5.5478 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 | | 0.808595 | | 3 1 | 2 2 | 17 | | -0.496740 | | 3 1 | 3 2 | 18 | | 0.202790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042689 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042578 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0288 % Double Excitation Contribution (+/-): 0.8474 % / 2.1238 % ||T1||/||T2|| : 5.7146 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 | | 0.312696 | | 1 3 | 2 1 | 38 | | 0.753407 | | 1 3 | 3 1 | 39 | | 0.427569 | | 1 3 | 4 1 | 40 | | 0.215550 | | 1 3 | 6 1 | 42 | | -0.237864 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038537 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034474 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= 0.321504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240549 6.545671 2 0.317978 8.652608 3 0.321503 8.748532 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.945606010053595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7485 % Double Excitation Contribution (+/-): 0.9379 % / 2.3136 % ||T1||/||T2|| : 5.4548 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 | | 0.857037 | | 1 3 | 2 1 | 38 | | -0.362320 | | 1 3 | 4 1 | 40 | | -0.230874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045192 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050532 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 0.9862 % / 2.1606 % ||T1||/||T2|| : 5.5478 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 | | 0.808595 | | 3 1 | 2 2 | 17 | | -0.496740 | | 3 1 | 3 2 | 18 | | 0.202790 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042689 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042578 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0288 % Double Excitation Contribution (+/-): 0.8474 % / 2.1238 % ||T1||/||T2|| : 5.7146 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 | | 0.312696 | | 1 3 | 2 1 | 38 | | 0.753408 | | 1 3 | 3 1 | 39 | | 0.427569 | | 1 3 | 4 1 | 40 | | 0.215551 | | 1 3 | 6 1 | 42 | | -0.237864 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038537 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197006 Printed all double excitations greater than 0.034474 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= 0.317978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240562 6.546036 2 0.317986 8.652846 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.949122433835967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7538 % Double Excitation Contribution (+/-): 0.9361 % / 2.3100 % ||T1||/||T2|| : 5.4595 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 | | 0.857065 | | 1 3 | 2 1 | 38 | | -0.362327 | | 1 3 | 4 1 | 40 | | -0.230866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045144 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050487 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8581 % Double Excitation Contribution (+/-): 0.9844 % / 2.1574 % ||T1||/||T2|| : 5.5523 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 | | 0.808630 | | 3 1 | 2 2 | 17 | | -0.496747 | | 3 1 | 3 2 | 18 | | 0.202781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042643 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042533 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035451 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240657 6.548621 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.026451283040586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8646 % Double Excitation Contribution (+/-): 0.8974 % / 2.2380 % ||T1||/||T2|| : 5.5582 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 | | 0.857364 | | 1 3 | 2 1 | 38 | | -0.362856 | | 1 3 | 4 1 | 40 | | -0.231314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.044100 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.049548 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035414 ******************************************************************************* -------------------------- 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= 0.386811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042906155 8.2801688495 2 0.3056806760 8.3179943211 3 0.3855066631 10.4901699240 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.962818054993733 @@ 4 2 -106.961427994448457 @@ 4 3 -106.881602007421236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2821 % Double Excitation Contribution : 8.7179 % ||T1||/||T2|| : 3.2358 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 | | 0.566846 | | 2 3 | 2 1 | 29 | | -0.328785 | | 3 2 | 1 1 | 13 | | 0.566846 | | 3 2 | 2 1 | 14 | | -0.328784 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060176 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.067211 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067211 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191083 Printed all double excitations greater than 0.059052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4823 % Double Excitation Contribution : 8.5177 % ||T1||/||T2|| : 3.2772 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 | | -0.569028 | | 2 3 | 2 1 | 29 | | 0.327266 | | 3 2 | 1 1 | 13 | | 0.569037 | | 3 2 | 2 1 | 14 | | -0.327271 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060377 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066863 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066862 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.191293 Printed all double excitations greater than 0.058370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3159 % Double Excitation Contribution : 8.6841 % ||T1||/||T2|| : 3.2427 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 | | 0.352866 | | 2 3 | 2 1 | 29 | | 0.552006 | | 3 2 | 1 1 | 13 | | 0.352957 | | 3 2 | 2 1 | 14 | | 0.552151 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063618 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.191119 Printed all double excitations greater than 0.058938 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= 0.385507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304291 8.280171 2 0.305686 8.318147 3 0.385510 10.490273 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.881598224096507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2821 % Double Excitation Contribution : 8.7179 % ||T1||/||T2|| : 3.2358 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 | | 0.566848 | | 2 3 | 2 1 | 29 | | -0.328781 | | 3 2 | 1 1 | 13 | | 0.566848 | | 3 2 | 2 1 | 14 | | -0.328781 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060177 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.067212 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067212 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191083 Printed all double excitations greater than 0.059052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4870 % Double Excitation Contribution : 8.5130 % ||T1||/||T2|| : 3.2782 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 | | -0.569080 | | 2 3 | 2 1 | 29 | | 0.327218 | | 3 2 | 1 1 | 13 | | 0.569079 | | 3 2 | 2 1 | 14 | | -0.327217 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060355 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066847 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066847 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3203 % Double Excitation Contribution : 8.6797 % ||T1||/||T2|| : 3.2436 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 | | 0.352875 | | 2 3 | 2 1 | 29 | | 0.552017 | | 3 2 | 1 1 | 13 | | 0.352966 | | 3 2 | 2 1 | 14 | | 0.552161 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063601 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.191123 Printed all double excitations greater than 0.058923 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= 0.305686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304366 8.282229 2 0.305747 8.319793 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.961361894078379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5186 % Double Excitation Contribution : 8.4814 % ||T1||/||T2|| : 3.2849 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 | | 0.567692 | | 2 3 | 2 1 | 29 | | -0.329056 | | 3 2 | 1 1 | 13 | | 0.567692 | | 3 2 | 2 1 | 14 | | -0.329056 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058894 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066064 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066064 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.058894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191331 Printed all double excitations greater than 0.058246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7255 % Double Excitation Contribution : 8.2745 % ||T1||/||T2|| : 3.3295 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 | | -0.569962 | | 2 3 | 2 1 | 29 | | 0.327407 | | 3 2 | 1 1 | 13 | | 0.569963 | | 3 2 | 2 1 | 14 | | -0.327407 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059083 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065711 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.065711 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.059083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057531 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304366 8.282221 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.962742648377940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5220 % Double Excitation Contribution : 8.4780 % ||T1||/||T2|| : 3.2856 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 | | 0.567695 | | 2 3 | 2 1 | 29 | | -0.329066 | | 3 2 | 1 1 | 13 | | 0.567695 | | 3 2 | 2 1 | 14 | | -0.329066 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058874 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066043 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066043 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.058874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191334 Printed all double excitations greater than 0.058234 ******************************************************************************* -------------------------- 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= 0.385613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3019870175 8.2174847587 2 0.3054414141 8.3114836719 3 0.3846129093 10.4658496479 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.965121653015359 @@ 4 2 -106.961667256412099 @@ 4 3 -106.882495761152185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1575 % Double Excitation Contribution (+/-): 0.6868 % / 2.1558 % ||T1||/||T2|| : 5.8463 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 | | 0.575373 | | 2 3 | 2 1 | 29 | | -0.345495 | | 3 2 | 1 1 | 13 | | 0.575373 | | 3 2 | 2 1 | 14 | | -0.345495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007225 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007225 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007802 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007900 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007900 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007802 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016641 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007860 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023411 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016186 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018848 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010471 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010455 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013048 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014366 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015416 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010452 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011675 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016528 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.018249 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010060 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011395 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007646 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008898 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010060 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012005 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009994 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012141 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011470 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021251 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024648 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029826 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011608 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014835 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011324 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013512 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015295 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018389 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007876 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009210 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010187 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011541 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007815 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.008164 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011961 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011490 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.016283 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009452 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007356 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008797 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008209 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009965 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008124 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010328 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008124 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010328 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017725 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023410 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033693 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016983 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009551 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014366 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015416 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010452 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011675 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016528 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.018249 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010060 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011395 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007646 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008898 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010060 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012005 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023410 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033693 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016983 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016641 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007860 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023411 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007876 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009210 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010187 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011541 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009551 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018848 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010471 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010455 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013048 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009994 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012141 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.016186 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007815 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021251 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029826 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014835 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013512 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018389 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017725 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011470 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.008164 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011961 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.016283 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009452 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008797 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009965 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024648 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011490 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011608 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011324 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007356 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015295 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0371 % Double Excitation Contribution (+/-): 0.7219 % / 2.2411 % ||T1||/||T2|| : 5.7228 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 | | -0.585470 | | 2 3 | 2 1 | 29 | | 0.337292 | | 3 2 | 1 1 | 13 | | 0.585468 | | 3 2 | 2 1 | 14 | | -0.337290 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034714 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8475 % Double Excitation Contribution (+/-): 0.8999 % / 2.2526 % ||T1||/||T2|| : 5.5427 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 | | 0.375612 | | 2 3 | 2 1 | 29 | | 0.558263 | | 3 2 | 1 1 | 13 | | 0.375567 | | 3 2 | 2 1 | 14 | | 0.558191 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007557 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007657 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007658 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007558 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010535 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016244 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011353 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.031867 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016417 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016355 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007471 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022267 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007945 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009868 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010118 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008199 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009059 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010522 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011420 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007106 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007900 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007259 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008516 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007568 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028705 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015393 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020363 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021110 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011931 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009492 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007183 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008327 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010961 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013034 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013238 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014802 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009419 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010511 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.015906 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018019 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009411 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010819 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007872 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009127 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009458 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011394 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.010078 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012232 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016740 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019422 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024242 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028035 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008142 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014451 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011072 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013453 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014327 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017369 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012226 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016254 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023351 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010981 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007767 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010047 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017456 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021825 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009869 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010119 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008200 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009060 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010524 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011422 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007107 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007901 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007260 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008517 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016256 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023354 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010982 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010536 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016246 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013240 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014804 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009420 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010512 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.015908 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018022 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009413 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010821 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007873 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009128 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017458 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021828 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031871 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016419 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016357 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007472 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022269 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007946 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007569 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011354 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007768 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010048 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009459 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011395 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.010079 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012234 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015395 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021113 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009493 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008328 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013036 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012227 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028708 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016742 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019425 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028039 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014453 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013454 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017371 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020365 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024245 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011932 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008143 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007184 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011073 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010962 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.007102 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= 0.384613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301977 8.217220 2 0.305432 8.311217 3 0.384602 10.465565 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.882506206884258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1574 % Double Excitation Contribution (+/-): 0.6868 % / 2.1558 % ||T1||/||T2|| : 5.8463 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 | | 0.575378 | | 2 3 | 2 1 | 29 | | -0.345487 | | 3 2 | 1 1 | 13 | | 0.575379 | | 3 2 | 2 1 | 14 | | -0.345487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007225 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007225 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007802 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007900 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007900 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007802 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016641 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007860 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023411 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016186 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018848 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010471 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010454 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013048 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014366 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015416 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010452 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011675 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016528 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.018249 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010060 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011395 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007646 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008898 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010060 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012005 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009994 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012141 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011470 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021251 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024648 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029827 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011608 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014835 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011324 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013512 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015295 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018389 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007876 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009210 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010186 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011541 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007815 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.008164 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011961 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011490 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.016283 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009452 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007356 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008797 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008209 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009965 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008124 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010328 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008124 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010328 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017726 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023410 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033693 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016983 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009551 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014366 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015416 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010452 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011675 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016528 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.018249 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010060 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011395 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007646 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008898 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010060 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012005 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023410 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033693 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016983 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016641 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007860 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023411 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007875 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009210 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010186 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011541 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009551 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018848 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010471 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010454 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013048 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009994 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012141 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.016186 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007815 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021251 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029827 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014835 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013512 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018389 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017726 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011470 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.008164 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011961 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.016283 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009452 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008797 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009965 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024648 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011490 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011608 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011324 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007356 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015295 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.006744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0371 % Double Excitation Contribution (+/-): 0.7219 % / 2.2411 % ||T1||/||T2|| : 5.7228 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 | | -0.585470 | | 2 3 | 2 1 | 29 | | 0.337292 | | 3 2 | 1 1 | 13 | | 0.585468 | | 3 2 | 2 1 | 14 | | -0.337290 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034714 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8475 % Double Excitation Contribution (+/-): 0.8999 % / 2.2526 % ||T1||/||T2|| : 5.5427 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 | | 0.375603 | | 2 3 | 2 1 | 29 | | 0.558268 | | 3 2 | 1 1 | 13 | | 0.375557 | | 3 2 | 2 1 | 14 | | 0.558197 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007557 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007657 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007658 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007558 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010535 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016244 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011352 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.031867 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016417 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016355 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007471 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022267 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007946 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009867 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010118 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008199 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009059 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010522 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011420 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007106 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007900 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007259 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008515 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007568 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028705 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015392 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020363 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021110 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011931 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009492 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007183 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008327 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010961 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013034 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013238 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014802 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009419 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010511 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.015906 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018020 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009411 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010819 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007872 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009127 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009458 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011394 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.010078 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012233 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016740 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019423 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024242 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028036 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008142 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014452 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011072 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013453 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014328 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017369 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012225 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016254 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023351 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010980 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007767 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010047 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017456 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021825 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009868 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010119 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008200 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009060 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010523 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011421 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007107 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007901 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007260 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008517 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016256 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023353 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010982 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010536 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016245 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013240 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014804 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009420 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010512 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.015908 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018022 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009413 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010821 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007873 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009128 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017458 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021828 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031871 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016419 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016357 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007472 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022270 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007947 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007569 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011354 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007768 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010048 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009459 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011395 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.010079 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012234 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015394 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021112 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009493 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008328 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013036 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012227 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028708 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016742 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019425 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028039 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014454 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013455 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017372 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020365 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024246 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011932 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008143 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007183 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011074 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010962 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.007102 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= 0.305432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302016 8.218271 2 0.305490 8.312807 Converged root to diff. -0.000058 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.961618633764147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2465 % Double Excitation Contribution (+/-): 0.6638 % / 2.0897 % ||T1||/||T2|| : 5.9429 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 | | 0.575639 | | 2 3 | 2 1 | 29 | | -0.345604 | | 3 2 | 1 1 | 13 | | 0.575639 | | 3 2 | 2 1 | 14 | | -0.345604 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007218 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007218 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007789 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007889 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007889 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007789 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016526 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007822 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023360 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015547 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018545 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010319 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010388 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013020 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006690 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013897 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.014991 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010214 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011436 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016220 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.017962 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009936 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011277 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007580 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008829 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010036 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011979 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009977 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012120 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011059 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020568 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023990 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029145 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011308 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014498 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011203 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013388 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015248 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018338 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007648 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009003 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010027 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011394 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007797 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007838 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011633 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011212 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015957 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009289 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007287 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008724 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008184 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009938 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008066 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006697 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010320 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008066 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006697 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010320 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017170 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022809 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033080 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016680 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009260 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013068 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.013897 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014991 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010214 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011436 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016220 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017962 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009936 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011277 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007580 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008829 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010036 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011979 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022809 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033080 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016680 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016526 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007822 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023360 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007648 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009003 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010027 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011394 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009260 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013068 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018545 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010319 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010388 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013020 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006690 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009977 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012120 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015547 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007797 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020568 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029145 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014499 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013388 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018338 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017170 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011059 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007838 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011633 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015957 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009289 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008724 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009938 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023990 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011212 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011308 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011203 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007287 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015249 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.006637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1277 % Double Excitation Contribution (+/-): 0.6974 % / 2.1749 % ||T1||/||T2|| : 5.8151 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 | | -0.585899 | | 2 3 | 2 1 | 29 | | 0.337230 | | 3 2 | 1 1 | 13 | | 0.585899 | | 3 2 | 2 1 | 14 | | -0.337230 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034101 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033896 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.302016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.302013 8.218190 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 -106.965095719239798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2497 % Double Excitation Contribution (+/-): 0.6629 % / 2.0874 % ||T1||/||T2|| : 5.9464 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 | | 0.575655 | | 2 3 | 2 1 | 29 | | -0.345602 | | 3 2 | 1 1 | 13 | | 0.575655 | | 3 2 | 2 1 | 14 | | -0.345602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007217 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007217 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007788 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007888 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007888 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007788 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016523 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007821 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023358 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015527 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018536 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010315 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010388 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013022 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006692 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013881 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.014975 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010200 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011422 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016208 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.017949 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009930 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011271 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007575 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008825 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010034 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011976 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009975 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012118 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011043 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020546 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023962 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029120 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011297 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014489 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011199 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013385 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015246 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018336 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007643 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008997 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010023 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011389 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007798 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007834 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011627 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011201 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015950 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009286 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007284 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008724 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008184 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009940 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008063 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006695 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010319 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008063 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006695 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010319 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017147 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022781 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033050 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016669 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009254 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013060 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.013881 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014975 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010200 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011422 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016208 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017949 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009930 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011271 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007575 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008825 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010034 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011976 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022781 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033050 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016669 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016523 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007821 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023358 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007643 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008997 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010023 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011389 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009254 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013060 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018536 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010315 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010388 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013022 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006692 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009975 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012118 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015527 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007798 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020546 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029120 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014489 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013385 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018336 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017147 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011043 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007834 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011627 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015950 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009286 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008724 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009940 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023962 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011201 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011297 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011199 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007284 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015246 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.006634 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9810776771 Total MP2 energy: -107.2612645838 Total CC2 energy: -107.2655188898 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2198697 | 5.98296 | 48255.817 | 91.98 | | ^1A1 | 2 | 0.2739765 | 7.45528 | 60130.886 | 92.41 | | ^1A1 | 3 | 0.2797152 | 7.61144 | 61390.380 | 91.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2188666 | 5.95566 | 48035.670 | 96.80 | | ^3A1 | 2 | 0.2691204 | 7.32314 | 59065.110 | 97.41 | | ^3A1 | 3 | 0.2726789 | 7.41997 | 59846.096 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2094534 | 5.69952 | 45969.700 | 91.86 | | ^1B1 | 2 | 0.2854325 | 7.76701 | 62645.186 | 92.12 | | ^1B1 | 3 | 0.2920258 | 7.94643 | 64092.245 | 92.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2089418 | 5.68559 | 45857.419 | 97.04 | | ^3B1 | 2 | 0.2844154 | 7.73934 | 62421.974 | 96.97 | | ^3B1 | 3 | 0.2895151 | 7.87811 | 63541.211 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2094534 | 5.69952 | 45969.700 | 91.86 | | ^1B2 | 2 | 0.2854325 | 7.76701 | 62645.186 | 92.12 | | ^1B2 | 3 | 0.2920258 | 7.94643 | 64092.245 | 92.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2089418 | 5.68559 | 45857.419 | 97.04 | | ^3B2 | 2 | 0.2844154 | 7.73934 | 62421.974 | 96.97 | | ^3B2 | 3 | 0.2895151 | 7.87811 | 63541.211 | 97.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2739762 | 7.45527 | 60130.819 | 91.99 | | ^1A2 | 2 | 0.2752558 | 7.49009 | 60411.672 | 92.27 | | ^1A2 | 3 | 0.3499525 | 9.52269 | 76805.695 | 91.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2726813 | 7.42003 | 59846.616 | 97.26 | | ^3A2 | 2 | 0.2749618 | 7.48209 | 60347.145 | 97.12 | | ^3A2 | 3 | 0.3492552 | 9.50372 | 76652.651 | 96.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0456492069 2 ^1A1 -106.9915424100 3 ^1A1 -106.9858037361 1 ^3A1 -107.0466522698 2 ^3A1 -106.9963984434 3 ^3A1 -106.9928400084 1 ^1B1 -107.0560655217 2 ^1B1 -106.9800864193 3 ^1B1 -106.9734931303 1 ^3B1 -107.0565771136 2 ^3B1 -106.9811034464 3 ^3B1 -106.9760038264 1 ^1B2 -107.0560655217 2 ^1B2 -106.9800864193 3 ^1B2 -106.9734931303 1 ^3B2 -107.0565771136 2 ^3B2 -106.9811034464 3 ^3B2 -106.9760038264 1 ^1A2 -106.9915427179 2 ^1A2 -106.9902630574 3 ^1A2 -106.9155663931 1 ^3A2 -106.9928376391 2 ^3A2 -106.9905570637 3 ^3A2 -106.9162637086 Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2655188898 Total CCSD energy: -107.2583504493 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2603923 | 7.08563 | 57149.503 | 95.34 | | ^1A1 | 2 | 0.3051681 | 8.30405 | 66976.652 | 95.24 | | ^1A1 | 3 | 0.3214929 | 8.74827 | 70559.544 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2578055 | 7.01524 | 56581.762 | 98.36 | | ^3A1 | 2 | 0.2962680 | 8.06186 | 65023.314 | 98.59 | | ^3A1 | 3 | 0.3019490 | 8.21645 | 66270.144 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2446629 | 6.65762 | 53697.299 | 95.12 | | ^1B1 | 2 | 0.3221726 | 8.76676 | 70708.717 | 95.36 | | ^1B1 | 3 | 0.3255285 | 8.85808 | 71445.252 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2421265 | 6.58860 | 53140.618 | 98.39 | | ^3B1 | 2 | 0.3197862 | 8.70183 | 70184.963 | 98.44 | | ^3B1 | 3 | 0.3215937 | 8.75101 | 70581.655 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2446629 | 6.65762 | 53697.299 | 95.12 | | ^1B2 | 2 | 0.3221726 | 8.76676 | 70708.717 | 95.36 | | ^1B2 | 3 | 0.3255285 | 8.85808 | 71445.252 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2421265 | 6.58860 | 53140.618 | 98.39 | | ^3B2 | 2 | 0.3197862 | 8.70183 | 70184.963 | 98.44 | | ^3B2 | 3 | 0.3215937 | 8.75101 | 70581.655 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3051674 | 8.30403 | 66976.506 | 95.06 | | ^1A2 | 2 | 0.3064640 | 8.33931 | 67261.074 | 95.30 | | ^1A2 | 3 | 0.3868108 | 10.52566 | 84895.162 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3019500 | 8.21648 | 66270.368 | 98.51 | | ^3A2 | 2 | 0.3060104 | 8.32697 | 67161.525 | 98.43 | | ^3A2 | 3 | 0.3856133 | 10.49307 | 84632.344 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9979581523 2 ^1A1 -106.9531823662 3 ^1A1 -106.9368575103 1 ^3A1 -107.0005449692 2 ^3A1 -106.9620824272 3 ^3A1 -106.9564014528 1 ^1B1 -107.0136875509 2 ^1B1 -106.9361778284 3 ^1B1 -106.9328219281 1 ^3B1 -107.0162239750 2 ^3B1 -106.9385642247 3 ^3B1 -106.9367567651 1 ^1B2 -107.0136875509 2 ^1B2 -106.9361778284 3 ^1B2 -106.9328219281 1 ^3B2 -107.0162239750 2 ^3B2 -106.9385642247 3 ^3B2 -106.9367567651 1 ^1A2 -106.9531830318 2 ^1A2 -106.9518864436 3 ^1A2 -106.8715396263 1 ^3A2 -106.9564004327 2 ^3A2 -106.9523400206 3 ^3A2 -106.8727371129 Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2583504493 Total CC3 energy: -107.2671086705 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2562142 | 6.97194 | 56232.522 | 91.06 | | ^1A1 | 2 | 0.3043647 | 8.28219 | 66800.338 | 91.92 | | ^1A1 | 3 | 0.3173001 | 8.63418 | 69639.323 | 90.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2543718 | 6.92181 | 55828.160 | 96.48 | | ^3A1 | 2 | 0.2972227 | 8.08784 | 65232.844 | 97.42 | | ^3A1 | 3 | 0.3020135 | 8.21821 | 66284.310 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2423003 | 6.59333 | 53178.772 | 91.19 | | ^1B1 | 2 | 0.3196995 | 8.69946 | 70165.920 | 91.45 | | ^1B1 | 3 | 0.3248455 | 8.83950 | 71295.344 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2406574 | 6.54862 | 52818.191 | 96.86 | | ^3B1 | 2 | 0.3179862 | 8.65285 | 69789.911 | 96.86 | | ^3B1 | 3 | 0.3215027 | 8.74853 | 70561.677 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2423003 | 6.59333 | 53178.772 | 91.19 | | ^1B2 | 2 | 0.3196995 | 8.69946 | 70165.920 | 91.45 | | ^1B2 | 3 | 0.3248455 | 8.83950 | 71295.344 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2406574 | 6.54862 | 52818.191 | 96.86 | | ^3B2 | 2 | 0.3179862 | 8.65285 | 69789.911 | 96.86 | | ^3B2 | 3 | 0.3215027 | 8.74853 | 70561.677 | 97.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3043660 | 8.28222 | 66800.620 | 91.52 | | ^1A2 | 2 | 0.3057468 | 8.31979 | 67103.660 | 91.73 | | ^1A2 | 3 | 0.3855104 | 10.49027 | 84609.762 | 91.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3020130 | 8.21819 | 66284.181 | 97.25 | | ^3A2 | 2 | 0.3054900 | 8.31281 | 67047.313 | 97.13 | | ^3A2 | 3 | 0.3846025 | 10.46557 | 84410.483 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0108944454 2 ^1A1 -106.9627439342 3 ^1A1 -106.9498085630 1 ^3A1 -107.0127368526 2 ^3A1 -106.9698859615 3 ^3A1 -106.9650951292 1 ^1B1 -107.0248083528 2 ^1B1 -106.9474092144 3 ^1B1 -106.9422631766 1 ^3B1 -107.0264512830 2 ^3B1 -106.9491224338 3 ^3B1 -106.9456060101 1 ^1B2 -107.0248083528 2 ^1B2 -106.9474092144 3 ^1B2 -106.9422631766 1 ^3B2 -107.0264512830 2 ^3B2 -106.9491224338 3 ^3B2 -106.9456060101 1 ^1A2 -106.9627426484 2 ^1A2 -106.9613618941 3 ^1A2 -106.8815982241 1 ^3A2 -106.9650957192 2 ^3A2 -106.9616186338 3 ^3A2 -106.8825062069 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6120.275 745.164 Date and time (Linux) : Wed Oct 9 17:26:47 2019 Host name : nazare063.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 42 minutes 2 seconds Total wall time used in DALTON: 12 minutes 25 seconds Date and time (Linux) : Wed Oct 9 17:26:47 2019 Host name : nazare063.cluster