************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:47:49 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 0.48545441 Isotope 1 3 : 0.00000000 0.00000000 -1.31454559 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 -1.3145455933 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.648794 0.000000 1.000000 0.000000 IC 4.648794 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 108711.85 MHz ( 3.626237 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.94 seconds Total CPU time used in HERMIT: 0.98 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 -26.383914 -2.750428 -1.457488 -0.612589 -0.179786 -0.104995 Huckel EWMO eigenvalues for symmetry : 2 -0.743120 -0.116880 Huckel EWMO eigenvalues for symmetry : 3 -0.743120 -0.116880 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:47:49 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.32 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.341169832 2.30D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.954552 @ MULPOP Li 0.77; F -0.77; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.546238217 6.95D-01 -2.05D-01 4 1 1 0 Virial theorem: -V/T = 1.987031 @ MULPOP Li 0.27; F -0.27; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.572591091 2.66D-01 -2.64D-02 4 1 1 0 Virial theorem: -V/T = 1.976480 @ MULPOP Li 0.28; F -0.28; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.578574372 7.08D-02 -5.98D-03 4 1 1 0 Virial theorem: -V/T = 1.980608 @ MULPOP Li 0.23; F -0.23; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.579614018 2.09D-02 -1.04D-03 4 1 1 0 Virial theorem: -V/T = 1.980298 @ MULPOP Li 0.23; F -0.23; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.579740675 4.55D-03 -1.27D-04 4 1 1 0 Virial theorem: -V/T = 1.980357 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -106.579745835 8.13D-04 -5.16D-06 4 1 1 0 Virial theorem: -V/T = 1.980376 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -106.579745943 1.57D-04 -1.08D-07 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -106.579745948 2.58D-05 -4.46D-09 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -106.579745948 3.80D-06 -1.05D-10 4 1 1 0 Virial theorem: -V/T = 1.980375 @ MULPOP Li 0.23; F -0.23; ----------------------------------------------------------------------------- @ 11 -106.579745948 6.38D-07 -1.92D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.579745947664 6.38D-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 -26.13758763 -2.48828075 -1.38725183 -0.49836466 0.01583673 0.05829825 0.12253107 0.19634780 0.24133688 0.29452359 0.40051718 0.58401423 0.74933469 0.75959399 0.76911557 0.99610502 1.13746998 1.38912687 1.63344642 2.43483972 2.58958143 3.24377785 3.95862544 5.26316500 2 B1 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248 0.74924658 0.78283234 0.87804645 1.10864983 1.53793834 2.91139802 4.51662601 7.42133624 7.46738125 9.23198582 9.57365013 3 B2 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248 0.74924658 0.78283234 0.87804645 1.10864983 1.53793834 2.91139802 4.51662601 7.42133624 7.46738125 9.23198582 9.57365013 4 A2 0.24133688 0.75959399 0.76911557 2.58958143 7.42238745 9.12838837 E(LUMO) : 0.01583673 au (symmetry 1) - E(HOMO) : -0.49836466 au (symmetry 1) ------------------------------------------ gap : 0.51420139 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.588 0.075 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.579745947664 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -121.579745947664 @ Final gradient norm: 0.000000637916 Date and time (Linux) : Wed Oct 9 16:47:49 2019 Host name : nazare065.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 0.9688 0.1859 -0.0212 0.0371 -0.0240 0.0658 2 Li :s 0.0011 0.2585 -0.9260 1.4760 -0.1972 0.0546 1.0188 3 Li :s 0.0046 -0.1010 0.2772 -0.5384 0.4391 -0.1528 0.3405 4 Li :s -0.0001 -0.1298 0.4655 -0.7403 -1.3346 1.0199 -2.8089 5 Li :pz 0.0057 0.0776 -0.6498 1.8257 -0.0632 0.5892 -1.0641 6 Li :pz -0.0033 -0.0455 0.3384 -1.0142 0.0415 -1.0219 -0.4049 7 Li :pz -0.0021 -0.0283 0.2493 -0.6936 0.5550 1.0039 0.9724 8 Li :dxx -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174 9 Li :dyy -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174 10 Li :dzz -0.0001 0.0077 -0.0112 0.0657 -0.0176 0.0288 -0.0257 11 Li :dxx -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696 12 Li :dyy -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696 13 Li :dzz -0.0005 -0.0074 0.0320 -0.0842 0.0966 -0.1738 0.4986 14 Li :fxxz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335 15 Li :fyyz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335 16 Li :fzzz 0.0001 0.0028 0.0015 -0.0066 0.0090 0.0231 0.0496 17 F :s 0.9942 -0.0035 0.0004 0.0159 -0.0015 0.0050 -0.0093 18 F :s -0.0185 0.2338 -0.9575 0.0993 0.0200 -0.0314 -0.0352 19 F :s 0.0077 -0.0021 -0.0113 0.0297 -0.0062 0.0058 -0.0096 20 F :s -0.0035 -0.0899 0.1745 -0.5441 0.1100 -0.2148 0.3542 21 F :pz -0.0005 -0.1459 -0.0240 -0.9897 0.0442 -0.0557 -0.0193 22 F :pz 0.0001 0.0201 0.0295 -0.0039 -0.0015 -0.0092 -0.0178 23 F :pz 0.0009 0.0308 -0.0020 0.0041 -0.0338 0.0576 -0.2269 27 F :dxx 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118 28 F :dyy 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118 29 F :dzz 0.0030 0.0103 -0.0211 0.0381 -0.0002 -0.0004 0.0003 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0857 0.0000 0.0305 -0.1660 0.2134 0.0141 0.0000 2 Li :s -0.7169 0.0000 0.4047 0.2636 0.8829 0.2775 0.0000 3 Li :s -0.5317 -0.0000 -1.0823 1.2675 -0.6491 -1.9487 0.0000 4 Li :s 1.4570 -0.0000 -0.9687 1.7998 -1.2389 -0.3553 -0.0000 5 Li :pz 0.7305 0.0000 -2.1614 0.2763 -1.4137 -0.2934 0.0000 6 Li :pz -1.9285 -0.0000 2.5507 0.8572 2.2733 0.4542 -0.0000 7 Li :pz 0.4632 -0.0000 0.2807 -0.4406 0.0798 0.0171 -0.0000 8 Li :dxx 0.1073 0.1325 0.2185 0.0229 -0.4124 0.2943 -0.7074 9 Li :dyy 0.1073 -0.1325 0.2185 0.0229 -0.4124 0.2943 0.7074 10 Li :dzz 0.0264 -0.0000 -0.1176 0.1664 0.0476 0.2300 -0.0000 11 Li :dxx -0.4047 -0.5885 0.0179 -0.7973 0.4937 0.1133 0.4392 12 Li :dyy -0.4047 0.5885 0.0179 -0.7973 0.4937 0.1133 -0.4392 13 Li :dzz 0.2089 0.0000 0.9809 -0.9030 -0.0049 0.4887 -0.0000 14 Li :fxxz 0.0927 0.0177 -0.0272 -0.1219 -0.2977 -0.4588 0.1109 15 Li :fyyz 0.0927 -0.0177 -0.0272 -0.1219 -0.2977 -0.4588 -0.1109 16 Li :fzzz 0.0992 0.0000 -0.0547 -0.1726 -0.3077 0.3472 -0.0000 17 F :s 0.0098 0.0000 -0.0286 0.0210 -0.0016 -0.0135 -0.0000 18 F :s 0.1391 0.0000 -0.2208 0.0984 0.2418 0.0106 -0.0000 19 F :s 0.0688 -0.0000 0.0719 0.0267 -0.1776 -0.0887 0.0000 20 F :s -0.3773 -0.0000 0.1559 -0.7850 1.3632 0.1963 -0.0000 21 F :pz 0.0263 -0.0000 -0.2204 -0.0294 -0.1222 -0.0739 0.0000 22 F :pz -0.0570 0.0000 0.0388 0.0117 0.0958 0.0526 0.0000 23 F :pz -0.0293 -0.0000 -0.4276 0.4893 0.1751 -1.0150 0.0000 24 F :dxx 0.0051 0.0004 0.0098 0.0002 -0.0171 -0.0067 -0.0034 25 F :dyy 0.0051 -0.0004 0.0098 0.0002 -0.0171 -0.0067 0.0034 26 F :dzz 0.0068 0.0000 0.0054 0.0024 -0.0132 -0.0067 -0.0000 27 F :dxx 0.0511 -0.0098 0.0414 0.0353 -0.1452 -0.0835 -0.0071 28 F :dyy 0.0511 0.0098 0.0414 0.0353 -0.1452 -0.0835 0.0071 29 F :dzz 0.0556 -0.0000 0.0799 -0.0046 -0.1215 -0.0451 0.0000 32 F :fzzz 0.0040 -0.0000 -0.0059 0.0003 -0.0107 -0.0026 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000 2 Li :px 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000 3 Li :px 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000 4 Li :dxz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000 5 Li :dxz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000 6 Li :fxxx 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041 7 Li :fxyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124 8 Li :fxzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000 9 F :px -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 -0.0000 10 F :px -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000 11 F :px 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000 13 F :dxz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000 Orbital 8 9 10 11 1 Li :px -0.5098 9.0524 -10.1866 -9.9831 2 Li :px 1.6197 -4.1199 5.9529 5.2119 3 Li :px -0.1851 -3.6527 3.7555 3.8398 4 Li :dxz -1.9335 1.7242 -2.5943 -1.7547 5 Li :dxz 0.6035 -0.4527 -0.0459 0.2516 6 Li :fxxx -0.2373 -0.3775 0.0264 0.1843 7 Li :fxyy -0.2373 -0.3775 0.0264 0.1843 8 Li :fxzz -0.7925 0.2812 -1.0366 -0.3072 9 F :px 0.2338 -0.3755 -0.0663 -0.4022 10 F :px -0.0136 -0.3951 -1.6332 0.1865 11 F :px 1.4701 -1.3500 5.2825 2.8391 12 F :dxz -0.0009 -0.0195 0.0168 0.0027 13 F :dxz -0.0576 0.0148 0.1094 -1.2094 14 F :fxxx -0.0019 0.0284 0.1008 -0.0249 15 F :fxyy -0.0019 0.0284 0.1008 -0.0249 16 F :fxzz 0.0015 0.0257 0.1021 -0.0162 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000 2 Li :py 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000 3 Li :py 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000 4 Li :dyz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000 5 Li :dyz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000 6 Li :fxxy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124 7 Li :fyyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041 8 Li :fyzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000 9 F :py -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 0.0000 10 F :py -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000 11 F :py 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000 13 F :dyz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000 Orbital 8 9 10 11 1 Li :py -0.5098 9.0524 -10.1866 -9.9831 2 Li :py 1.6197 -4.1199 5.9529 5.2119 3 Li :py -0.1851 -3.6527 3.7555 3.8398 4 Li :dyz -1.9335 1.7242 -2.5943 -1.7547 5 Li :dyz 0.6035 -0.4527 -0.0459 0.2516 6 Li :fxxy -0.2373 -0.3775 0.0264 0.1843 7 Li :fyyy -0.2373 -0.3775 0.0264 0.1843 8 Li :fyzz -0.7925 0.2812 -1.0366 -0.3072 9 F :py 0.2338 -0.3755 -0.0663 -0.4022 10 F :py -0.0136 -0.3951 -1.6332 0.1865 11 F :py 1.4701 -1.3500 5.2825 2.8391 12 F :dyz -0.0009 -0.0195 0.0168 0.0027 13 F :dyz -0.0576 0.0148 0.1094 -1.2094 14 F :fxxy -0.0019 0.0284 0.1008 -0.0249 15 F :fyyy -0.0019 0.0284 0.1008 -0.0249 16 F :fyzz 0.0015 0.0257 0.1021 -0.0162 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2650 -1.4147 -0.3147 -0.4101 -0.0682 0.1549 2 Li :dxy 1.1770 0.8783 0.1631 0.1692 0.0436 -0.0622 3 Li :fxyz -0.0353 0.2217 -0.9808 -0.3151 -0.0018 0.1222 4 F :dxy -0.0008 -0.0068 -0.0178 -0.0061 0.0293 1.1749 5 F :dxy 0.0196 -0.0143 0.0208 1.0946 -0.0104 -0.6626 6 F :fxyz -0.0013 0.0015 -0.0005 -0.0086 -1.0007 0.0310 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 16:47:49 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -106.8898419170255210 Iter. 1: Coupled cluster CC2 energy : -106.8896962172753433 Iter. 2: Coupled cluster CC2 energy : -106.8926500923099496 Iter. 3: Coupled cluster CC2 energy : -106.8935512958424567 Iter. 4: Coupled cluster CC2 energy : -106.8934875932205841 Iter. 5: Coupled cluster CC2 energy : -106.8934826323270215 Iter. 6: Coupled cluster CC2 energy : -106.8935496040744511 Iter. 7: Coupled cluster CC2 energy : -106.8935540123370487 Iter. 8: Coupled cluster CC2 energy : -106.8935504549333189 Iter. 9: Coupled cluster CC2 energy : -106.8935505904117065 Iter. 10: Coupled cluster CC2 energy : -106.8935505211270680 Iter. 11: Coupled cluster CC2 energy : -106.8935504710997861 Iter. 12: Coupled cluster CC2 energy : -106.8935504793247020 CC2 energy converged to within 0.10D-07 is -106.893550479325 Final 2-norm of the CC vector function: 2.69913809D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total MP2 energy: -106.8898419170 Total CC2 energy: -106.8935504793 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2079743214 5.6592691642 2 0.2882280151 7.8430832582 3 0.3358756854 9.1396423212 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.685576157971099 @@ 1 2 -106.605322464251202 @@ 1 3 -106.557674793960260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7684 % Double Excitation Contribution : 7.2316 % ||T1||/||T2|| : 3.5817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.813490 | | 1 1 | 2 4 | 86 | | -0.273101 | | 1 1 | 3 4 | 87 | | -0.371122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.074572 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.053899 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.060910 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.053899 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.060910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.192633 Printed all double excitations greater than 0.053783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8117 % Double Excitation Contribution : 7.1883 % ||T1||/||T2|| : 3.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.206967 | | 1 1 | 2 4 | 86 | | 0.853468 | | 1 1 | 3 4 | 87 | | -0.276687 | | 1 1 | 4 4 | 88 | | -0.216665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.093820 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.054276 | | 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.054283 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058302 | | 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.054283 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.192678 Printed all double excitations greater than 0.053622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4578 % Double Excitation Contribution : 7.5422 % ||T1||/||T2|| : 3.5012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.460627 | | 1 1 | 3 4 | 87 | | 0.798021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076388 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059948 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.192310 Printed all double excitations greater than 0.054926 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 87 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2059472702 5.6041102963 2 0.2854684431 7.7679914849 3 0.3349278644 9.1138508019 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.687603209130259 @@ 1 2 -106.608082036230400 @@ 1 3 -106.558622614884612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5394 % Double Excitation Contribution (+/-): 0.8409 % / 1.6197 % ||T1||/||T2|| : 6.2960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.822441 | | 1 1 | 2 4 | 86 | | -0.298702 | | 1 1 | 3 4 | 87 | | -0.379409 | | 1 1 | 4 4 | 88 | | 0.208453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.036528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3049 % Double Excitation Contribution (+/-): 0.9068 % / 1.7883 % ||T1||/||T2|| : 6.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.236851 | | 1 1 | 2 4 | 86 | | 0.854047 | | 1 1 | 3 4 | 87 | | -0.290264 | | 1 1 | 4 4 | 88 | | -0.225715 | | 1 1 | 6 4 | 90 | | 0.211648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.039981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197287 Printed all double excitations greater than 0.032833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0437 % Double Excitation Contribution (+/-): 0.9927 % / 1.9636 % ||T1||/||T2|| : 5.7295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.477246 | | 1 1 | 3 4 | 87 | | 0.811863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809480277 7.6449847240 2 0.3264273750 8.8825407172 3 0.3620488445 9.8518502110 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.612602451654396 @@ 2 2 -106.567123104344560 @@ 2 3 -106.531501634803831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7484 % Double Excitation Contribution : 7.2516 % ||T1||/||T2|| : 3.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.865140 | | 2 1 | 2 4 | 47 | | -0.394864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059980 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063502 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058087 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062729 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085761 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3157 % Double Excitation Contribution : 6.6843 % ||T1||/||T2|| : 3.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.815082 | | 1 2 | 2 1 | 62 | | -0.294752 | | 1 2 | 3 1 | 63 | | -0.353357 | | 1 2 | 4 1 | 64 | | 0.204108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.062814 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.053276 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.059391 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.064674 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.070235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7283 % Double Excitation Contribution : 7.2717 % ||T1||/||T2|| : 3.5710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.394689 | | 2 1 | 2 4 | 47 | | 0.847760 | | 2 1 | 4 4 | 49 | | 0.218746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.076944 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.054203 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.061024 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063690 | | 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.054801 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053932 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2798895758 7.6161827836 2 0.3241472677 8.8204958425 3 0.3606871407 9.8147963661 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.613660903519801 @@ 2 2 -106.569403211604467 @@ 2 3 -106.532863338589863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2857 % Double Excitation Contribution (+/-): 0.8742 % / 1.8401 % ||T1||/||T2|| : 5.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.878376 | | 2 1 | 2 4 | 47 | | -0.415464 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7318 % Double Excitation Contribution (+/-): 0.6982 % / 1.5700 % ||T1||/||T2|| : 6.5642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.820470 | | 1 2 | 2 1 | 62 | | -0.318147 | | 1 2 | 3 1 | 63 | | -0.357694 | | 1 2 | 4 1 | 64 | | 0.230674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.031301 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.032786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2466 % Double Excitation Contribution (+/-): 0.9013 % / 1.8521 % ||T1||/||T2|| : 5.9430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.418474 | | 2 1 | 2 4 | 47 | | 0.858597 | | 2 1 | 4 4 | 49 | | 0.234111 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.039121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033187 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2809480277 7.6449847240 2 0.3264273750 8.8825407172 3 0.3620488445 9.8518502110 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.612602451654396 @@ 3 2 -106.567123104344546 @@ 3 3 -106.531501634803817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7484 % Double Excitation Contribution : 7.2516 % ||T1||/||T2|| : 3.5763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.865140 | | 3 1 | 2 4 | 47 | | -0.394864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058087 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062729 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059980 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063502 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085761 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192612 Printed all double excitations greater than 0.053858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3157 % Double Excitation Contribution : 6.6843 % ||T1||/||T2|| : 3.7364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.815082 | | 1 3 | 2 1 | 68 | | -0.294752 | | 1 3 | 3 1 | 69 | | -0.353357 | | 1 3 | 4 1 | 70 | | 0.204108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.064674 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.070235 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.062814 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.053276 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.059391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7283 % Double Excitation Contribution : 7.2717 % ||T1||/||T2|| : 3.5710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.394689 | | 3 1 | 2 4 | 47 | | 0.847760 | | 3 1 | 4 4 | 49 | | 0.218746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.076944 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.054203 | | 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.054801 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061167 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.061024 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2798895758 7.6161827836 2 0.3241472677 8.8204958425 3 0.3606871407 9.8147963661 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.613660903519801 @@ 3 2 -106.569403211604453 @@ 3 3 -106.532863338589848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2857 % Double Excitation Contribution (+/-): 0.8742 % / 1.8401 % ||T1||/||T2|| : 5.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.878376 | | 3 1 | 2 4 | 47 | | -0.415464 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7318 % Double Excitation Contribution (+/-): 0.6982 % / 1.5700 % ||T1||/||T2|| : 6.5642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.820470 | | 1 3 | 2 1 | 68 | | -0.318147 | | 1 3 | 3 1 | 69 | | -0.357694 | | 1 3 | 4 1 | 70 | | 0.230674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.032786 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.031301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2466 % Double Excitation Contribution (+/-): 0.9013 % / 1.8521 % ||T1||/||T2|| : 5.9430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.418474 | | 3 1 | 2 4 | 47 | | 0.858597 | | 3 1 | 4 4 | 49 | | 0.234111 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.039121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033187 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3970299229 10.8037337762 2 0.3983474836 10.8395864255 3 0.4212638680 11.4631729668 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.496520556377305 @@ 4 2 -106.495202995717904 @@ 4 3 -106.472286611292233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2553 % Double Excitation Contribution : 6.7447 % ||T1||/||T2|| : 3.7184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.612332 | | 2 3 | 2 1 | 41 | | -0.281264 | | 3 2 | 1 1 | 25 | | 0.612332 | | 3 2 | 2 1 | 26 | | -0.281264 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.011764 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.011764 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013605 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013344 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013344 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013605 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011179 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012211 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.016362 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017273 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013940 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.026122 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.046760 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.040313 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.049387 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023619 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037108 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028196 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011995 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.018103 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.011653 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.018723 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.012956 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019908 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.014130 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.029501 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027043 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018886 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051823 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.012504 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.016219 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.031821 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015506 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021630 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.012777 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016930 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023619 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.037108 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028196 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011653 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018723 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012956 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019908 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.014130 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.029501 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027043 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018886 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023482 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041527 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.035728 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043257 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021772 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.032302 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.024996 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.013330 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011179 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.012211 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023482 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041527 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.035728 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043257 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.012530 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.020276 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.014816 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021815 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.016149 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.010952 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051823 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.012504 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.016219 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.031821 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015506 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.021630 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.012777 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.016930 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.012530 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.020276 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.014816 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.021815 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.016149 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.010952 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.016362 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017273 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013940 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021772 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.032302 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024996 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.026122 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046760 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.040313 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049387 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011995 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.018103 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.013330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.193138 Printed all double excitations greater than 0.010388 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4010 % Double Excitation Contribution : 6.5990 % ||T1||/||T2|| : 3.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.614833 | | 2 3 | 2 1 | 41 | | -0.277667 | | 3 2 | 1 1 | 25 | | -0.614833 | | 3 2 | 2 1 | 26 | | 0.277667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.052107 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.052107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9389 % Double Excitation Contribution : 7.0611 % ||T1||/||T2|| : 3.6280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.958893 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.061447 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.062275 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.053645 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.069191 | | 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.053326 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.062275 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.087734 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.053645 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.069191 | | 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.053326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192810 Printed all double excitations greater than 0.053146 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3949916679 10.7482700342 2 0.3980903830 10.8325903631 3 0.4217589346 11.4766444126 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.498558811451176 @@ 4 2 -106.495460096289605 @@ 4 3 -106.471791544752918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5624 % Double Excitation Contribution (+/-): 0.7884 % / 1.6492 % ||T1||/||T2|| : 6.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.615786 | | 2 3 | 2 1 | 41 | | -0.301979 | | 3 2 | 1 1 | 25 | | 0.615786 | | 3 2 | 2 1 | 26 | | -0.301979 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006696 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006832 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006832 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006696 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007958 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008206 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008663 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006826 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006994 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011327 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022597 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019951 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024637 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011846 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018679 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014177 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.006393 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009049 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009675 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008201 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006518 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008374 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010193 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007771 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007681 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013183 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014778 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012275 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013538 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008477 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009471 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024109 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025943 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006272 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007662 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008127 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.015215 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015954 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007458 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007763 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009679 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010844 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006316 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006412 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.008013 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008494 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011846 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.018679 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014177 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014725 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008201 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006518 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010193 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007681 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013183 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014778 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012275 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013538 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008477 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009471 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010004 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014725 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019976 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015622 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017652 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019546 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021564 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010435 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010921 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015348 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.016264 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011948 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012567 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006809 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007104 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010004 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019976 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017652 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021564 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009047 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007520 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011224 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008765 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.024109 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025943 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006272 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007662 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008127 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.015215 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015954 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.007458 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007763 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009679 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010844 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006316 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.006412 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.008013 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008494 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009047 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.007520 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011224 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008765 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.007958 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008206 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008663 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006826 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006994 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010921 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016264 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012567 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011327 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022597 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019951 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024637 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.006393 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009049 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009675 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006809 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007104 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015622 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010435 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015348 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007771 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019546 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008374 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.006245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4543 % Double Excitation Contribution (+/-): 0.8194 % / 1.7263 % ||T1||/||T2|| : 6.1872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.627181 | | 2 3 | 2 1 | 41 | | -0.285052 | | 3 2 | 1 1 | 25 | | -0.627181 | | 3 2 | 2 1 | 26 | | 0.285052 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006836 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006836 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006836 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006836 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.008126 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008381 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008848 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006966 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007140 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013173 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023778 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020596 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025313 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.012122 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019094 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014489 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008553 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009155 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008259 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008457 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009844 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007649 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007118 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013503 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.015132 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012578 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013870 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008669 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009684 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024683 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026566 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006407 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007851 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008311 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.015542 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.016302 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.007633 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007945 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009896 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011082 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006456 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.006546 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.008176 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008671 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.012122 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019094 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014489 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015517 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008259 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009844 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007118 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.013503 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.015132 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.012578 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.013870 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.008669 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009684 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010466 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015517 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020652 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016318 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018145 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.020301 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022041 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010862 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011145 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.015792 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.016529 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.012259 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012799 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006458 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006747 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010466 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020652 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018145 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022041 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009824 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007448 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010934 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.008363 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024683 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026566 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006407 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007851 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008311 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.015542 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.016302 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.007633 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007945 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009896 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011082 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006456 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006546 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.008176 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008671 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009824 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.007448 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010934 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008363 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.008126 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.008381 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008848 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006966 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.007140 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011145 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.016529 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012799 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013173 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023778 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020596 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025313 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008553 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009155 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006458 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006747 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016318 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010862 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.015792 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.007649 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.020301 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008457 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.006382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2716 % Double Excitation Contribution (+/-): 0.9031 % / 1.8253 % ||T1||/||T2|| : 5.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.980898 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.035405 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.044799 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.035405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033036 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.8935504793247020 Iter. 1: Coupled cluster CCSD energy : -106.8874725145423525 Iter. 2: Coupled cluster CCSD energy : -106.8903509415083590 Iter. 3: Coupled cluster CCSD energy : -106.8918228246172077 Iter. 4: Coupled cluster CCSD energy : -106.8917037070933418 Iter. 5: Coupled cluster CCSD energy : -106.8916336590039577 Iter. 6: Coupled cluster CCSD energy : -106.8916184967392979 Iter. 7: Coupled cluster CCSD energy : -106.8916092803896731 Iter. 8: Coupled cluster CCSD energy : -106.8916095680803267 Iter. 9: Coupled cluster CCSD energy : -106.8916117536690109 Iter. 10: Coupled cluster CCSD energy : -106.8916118445671799 Iter. 11: Coupled cluster CCSD energy : -106.8916120801677465 Iter. 12: Coupled cluster CCSD energy : -106.8916121811508759 Iter. 13: Coupled cluster CCSD energy : -106.8916121549926999 Iter. 14: Coupled cluster CCSD energy : -106.8916121136975761 Iter. 15: Coupled cluster CCSD energy : -106.8916121110345756 CCSD energy converged to within 0.10D-07 is -106.891612111035 Final 2-norm of the CC vector function: 1.92737760D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8935504793 Total CCSD energy: -106.8916121110 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2420230472 6.5857821242 2 0.3255514232 8.8587048564 3 0.3778065307 10.2806386627 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.649589063864894 @@ 1 2 -106.566060687848903 @@ 1 3 -106.513805580378929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4800 % Double Excitation Contribution : 4.5200 % ||T1||/||T2|| : 4.5961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.796798 | | 1 1 | 2 4 | 86 | | -0.303464 | | 1 1 | 3 4 | 87 | | -0.386140 | | 1 1 | 4 4 | 88 | | 0.229662 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.051745 | | 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.044714 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.042855 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.042855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6082 % Double Excitation Contribution : 4.3918 % ||T1||/||T2|| : 4.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.235291 | | 1 1 | 2 4 | 86 | | 0.829832 | | 1 1 | 3 4 | 87 | | -0.322394 | | 1 1 | 4 4 | 88 | | -0.236345 | | 1 1 | 6 4 | 90 | | 0.206728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.064461 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.046201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195559 Printed all double excitations greater than 0.041913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6179 % Double Excitation Contribution : 4.3821 % ||T1||/||T2|| : 4.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.511555 | | 1 1 | 3 4 | 87 | | 0.772966 | | 1 1 | 4 4 | 88 | | -0.212591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.050308 | | 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | -0.044081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041867 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351125084 6.3977367979 2 0.3200400972 8.7087340484 3 0.3758896578 10.2284778993 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.656499602661697 @@ 1 2 -106.571572013802935 @@ 1 3 -106.515722453221400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5137 % Double Excitation Contribution (+/-): 0.4221 % / 1.0642 % ||T1||/||T2|| : 8.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.791838 | | 1 1 | 2 4 | 86 | | -0.329574 | | 1 1 | 3 4 | 87 | | -0.397118 | | 1 1 | 4 4 | 88 | | 0.242386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | -0.005441 | | 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | 0.005159 | | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.009611 | | 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.005860 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.006027 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.007559 | | 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | 0.004947 | | 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | 0.006218 | | 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | -0.006580 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.010235 | | 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | -0.005140 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.008099 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009744 | | 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.005152 | | 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | 0.006895 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006582 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.023898 | | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | 0.008046 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.021680 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.010202 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012790 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.008916 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012768 | | 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | 0.006560 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.009344 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008696 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.004896 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.005231 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.004957 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.010722 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.010781 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.006114 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.007170 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006737 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.006064 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.007824 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006307 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008130 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013301 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.017167 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.012138 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.014722 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.017271 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.021948 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009026 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.011703 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.015526 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.019316 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.010889 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.013900 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005092 | | 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006104 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.006894 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.005065 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.006387 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006310 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.008693 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005271 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.005954 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.007663 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.005993 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.006327 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.008972 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.005083 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006490 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.009101 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.012146 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.008633 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.010702 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006270 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.004979 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006556 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005943 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.007824 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006307 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008130 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013301 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.017167 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.012138 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.014722 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.017271 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.021948 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009026 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.011703 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.015526 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.019316 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.010889 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.013900 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005092 | | 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006104 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.006894 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.005065 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.006387 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006310 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.008693 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005271 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.005954 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.007663 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.005993 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.006327 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.008972 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.005083 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006490 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.009101 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.012146 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.008633 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.010702 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006270 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.004979 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006556 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.004877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5019 % Double Excitation Contribution (+/-): 0.4299 % / 1.0682 % ||T1||/||T2|| : 8.1087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.258132 | | 1 1 | 2 4 | 86 | | 0.810410 | | 1 1 | 3 4 | 87 | | -0.347586 | | 1 1 | 4 4 | 88 | | -0.237953 | | 1 1 | 6 4 | 90 | | 0.266273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | 0.005347 | | 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009727 | | 1 1 1 1 | 15 2 4 3 | 99 58 | (-) 4909 | -0.004909 | | 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.006445 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.006243 | | 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.007542 | | 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | 0.006332 | | 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | -0.006859 | | 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | 0.010252 | | 1 1 1 1 | 2 12 4 3 | 86 68 | (-) 3723 | 0.005170 | | 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.008495 | | 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.009410 | | 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | 0.006903 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.013833 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.010942 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007570 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.010869 | | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.024424 | | 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.005358 | | 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | 0.007684 | | 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.022243 | | 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.014088 | | 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.013743 | | 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.008329 | | 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.011902 | | 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | 0.006657 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.012363 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.009747 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.005111 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.005972 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.005645 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006249 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.006387 | | 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | -0.006281 | | 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | 0.005876 | | 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | 0.008089 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.004985 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.005856 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.006349 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.007448 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.005493 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.006495 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.006744 | | 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008001 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.013623 | | 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016063 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.013677 | | 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.016637 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.015954 | | 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.019599 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.011264 | | 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013924 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.013776 | | 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.017531 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.012872 | | 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.015604 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | 0.005265 | | 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | 0.006216 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.006055 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.007244 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.006237 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.006661 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.007600 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.009149 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.005181 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006694 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.008091 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.005184 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.006360 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006022 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005370 | | 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | 0.005561 | | 2 1 2 1 | 7 6 1 4 | 119 90 | (-) 7111 | -0.005086 | | 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | 0.005703 | | 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | 0.008089 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.004985 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.005856 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.006349 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.007448 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.005493 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.006495 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.006744 | | 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008001 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.013623 | | 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016063 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.013677 | | 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.016637 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.015954 | | 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.019599 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.011264 | | 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013924 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.013776 | | 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.017531 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.012872 | | 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.015604 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | 0.005265 | | 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | 0.006216 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.006055 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.007244 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.006237 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.006661 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.007600 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.009149 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.005181 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006694 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.008091 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.005184 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.006360 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006022 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005370 | | 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | 0.005561 | | 3 1 3 1 | 7 6 1 4 | 134 90 | (-) 9001 | -0.005086 | | 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | 0.005703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.004896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.4504 % / 1.1178 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.536950 | | 1 1 | 3 4 | 87 | | 0.767829 | | 1 1 | 4 4 | 88 | | -0.218287 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.006375 | | 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.005013 | | 1 1 1 1 | 6 3 4 3 | 90 59 | (+) 4064 | -0.005178 | | 1 1 1 1 | 8 3 4 3 | 92 59 | (+) 4245 | 0.005055 | | 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | -0.009278 | | 1 1 1 1 | 16 3 4 3 | 100 59 | (-) 5009 | 0.005639 | | 1 1 1 1 | 18 3 4 3 | 102 59 | (+) 5210 | -0.005937 | | 1 1 1 1 | 18 3 4 3 | 102 59 | (-) 5210 | -0.007279 | | 1 1 1 1 | 3 4 4 3 | 87 60 | (-) 3801 | 0.006096 | | 1 1 1 1 | 3 6 4 3 | 87 62 | (-) 3803 | -0.006735 | | 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | 0.006942 | | 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | 0.009857 | | 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.005694 | | 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | -0.008068 | | 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.006251 | | 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | 0.009404 | | 1 1 1 1 | 3 19 4 3 | 87 75 | (-) 3816 | 0.006735 | | 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.009705 | | 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.014939 | | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018807 | | 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.005965 | | 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.015283 | | 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.008999 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.009225 | | 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.005514 | | 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.008015 | | 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.009060 | | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.024517 | | 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.007417 | | 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.021080 | | 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.010633 | | 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.012451 | | 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.008503 | | 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.012363 | | 1 1 1 1 | 20 3 4 4 | 104 87 | (-) 5443 | 0.006406 | | 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006652 | | 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005828 | | 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | 0.005395 | | 2 1 2 1 | 10 3 1 3 | 122 59 | (-) 7440 | 0.007574 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.005490 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010349 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.011017 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.009777 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.011091 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.012130 | | 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.013242 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.007738 | | 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.009282 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | 0.009680 | | 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | 0.011800 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.008617 | | 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.010230 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | -0.006753 | | 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | -0.007892 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.013283 | | 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.016440 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.012216 | | 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.014526 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.016281 | | 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.020859 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | -0.009129 | | 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.011523 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.014789 | | 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.018480 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.010812 | | 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.013709 | | 2 1 2 1 | 11 3 1 4 | 123 87 | (-) 7590 | 0.005959 | | 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006224 | | 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005556 | | 2 1 2 1 | 4 7 1 4 | 116 91 | (-) 6761 | 0.006121 | | 2 1 2 1 | 8 7 1 4 | 120 91 | (-) 7231 | 0.005520 | | 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | 0.005395 | | 3 1 3 1 | 10 3 1 3 | 137 59 | (-) 9375 | 0.007574 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005490 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010349 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.011017 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.009777 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.011091 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.012130 | | 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.013242 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.007738 | | 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.009282 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | 0.009680 | | 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | 0.011800 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.008617 | | 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.010230 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | -0.006753 | | 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | -0.007892 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.013283 | | 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.016440 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.012216 | | 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.014526 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.016281 | | 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.020859 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | -0.009129 | | 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.011523 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.014789 | | 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.018480 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.010812 | | 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.013709 | | 3 1 3 1 | 11 3 1 4 | 138 87 | (-) 9540 | 0.005959 | | 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006224 | | 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005556 | | 3 1 3 1 | 4 7 1 4 | 131 91 | (-) 8606 | 0.006121 | | 3 1 3 1 | 8 7 1 4 | 135 91 | (-) 9136 | 0.005520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.005009 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160971824 8.6014418774 2 0.3520473089 9.5796945839 3 0.3991847728 10.8623702234 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.575514928657157 @@ 2 2 -106.539564802086971 @@ 2 3 -106.492427338234734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6302 % Double Excitation Contribution : 4.3698 % ||T1||/||T2|| : 4.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.829459 | | 2 1 | 2 4 | 47 | | -0.472292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.043674 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.042601 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.055234 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.045859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5191 % Double Excitation Contribution : 4.4809 % ||T1||/||T2|| : 4.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.797677 | | 1 2 | 2 1 | 62 | | -0.323735 | | 1 2 | 3 1 | 63 | | -0.368674 | | 1 2 | 4 1 | 64 | | 0.234885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.043655 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044273 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.056583 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6358 % Double Excitation Contribution : 4.3642 % ||T1||/||T2|| : 4.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.493011 | | 2 1 | 2 4 | 47 | | 0.803762 | | 2 1 | 4 4 | 49 | | 0.247786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.051137 | | 2 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.044024 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.045115 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.042284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041782 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139358058 8.5426278282 2 0.3469124056 9.4399667565 3 0.3972541182 10.8098344389 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.577676305258137 @@ 2 2 -106.544699705414700 @@ 2 3 -106.494357992851690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.4055 % / 1.0867 % ||T1||/||T2|| : 8.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.828884 | | 2 1 | 2 4 | 47 | | -0.494266 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.027594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6015 % Double Excitation Contribution (+/-): 0.3453 % / 1.0532 % ||T1||/||T2|| : 8.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.790668 | | 1 2 | 2 1 | 62 | | -0.347178 | | 1 2 | 3 1 | 63 | | -0.371950 | | 1 2 | 4 1 | 64 | | 0.267240 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.026257 | | 1 1 2 1 | 26 8 1 4 | 86 92 | (-) 8640 | -0.024023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4768 % Double Excitation Contribution (+/-): 0.4263 % / 1.0969 % ||T1||/||T2|| : 8.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.521792 | | 2 1 | 2 4 | 47 | | 0.798924 | | 2 1 | 4 4 | 49 | | 0.261584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.025524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3160971824 8.6014418774 2 0.3520473089 9.5796945839 3 0.3991847728 10.8623702234 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.575514928657157 @@ 3 2 -106.539564802086957 @@ 3 3 -106.492427338234748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6302 % Double Excitation Contribution : 4.3698 % ||T1||/||T2|| : 4.6781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.829459 | | 3 1 | 2 4 | 47 | | -0.472292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.042601 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.043674 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.055234 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.045859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195581 Printed all double excitations greater than 0.041808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5191 % Double Excitation Contribution : 4.4809 % ||T1||/||T2|| : 4.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.797677 | | 1 3 | 2 1 | 68 | | -0.323735 | | 1 3 | 3 1 | 69 | | -0.368674 | | 1 3 | 4 1 | 70 | | 0.234885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044273 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.056583 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.049403 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.043655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6358 % Double Excitation Contribution : 4.3642 % ||T1||/||T2|| : 4.6812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.493011 | | 3 1 | 2 4 | 47 | | 0.803762 | | 3 1 | 4 4 | 49 | | 0.247786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.051137 | | 3 1 1 1 | 3 15 4 3 | 48 71 | 6628 | -0.044024 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.042284 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.045115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195587 Printed all double excitations greater than 0.041782 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3139358058 8.5426278282 2 0.3469124056 9.4399667565 3 0.3972541182 10.8098344389 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.577676305258137 @@ 3 2 -106.544699705414686 @@ 3 3 -106.494357992851704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5079 % Double Excitation Contribution (+/-): 0.4055 % / 1.0867 % ||T1||/||T2|| : 8.1251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.828884 | | 3 1 | 2 4 | 47 | | -0.494266 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.027594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6015 % Double Excitation Contribution (+/-): 0.3453 % / 1.0532 % ||T1||/||T2|| : 8.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.790668 | | 1 3 | 2 1 | 68 | | -0.347178 | | 1 3 | 3 1 | 69 | | -0.371950 | | 1 3 | 4 1 | 70 | | 0.267240 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.026257 | | 3 1 1 1 | 13 18 1 4 | 13 102 | (-) 9507 | -0.024023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4768 % Double Excitation Contribution (+/-): 0.4263 % / 1.0969 % ||T1||/||T2|| : 8.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.521792 | | 3 1 | 2 4 | 47 | | 0.798924 | | 3 1 | 4 4 | 49 | | 0.261584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.025524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4250891501 11.5672641881 2 0.4266302752 11.6092003354 3 0.4560758667 12.4104556382 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.466522960890700 @@ 4 2 -106.464981835786872 @@ 4 3 -106.435536244315401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6757 % Double Excitation Contribution : 4.3243 % ||T1||/||T2|| : 4.7037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.589425 | | 2 3 | 2 1 | 41 | | -0.330835 | | 3 2 | 1 1 | 25 | | 0.589425 | | 3 2 | 2 1 | 26 | | -0.330835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012370 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012370 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014232 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014117 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014117 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014232 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.009022 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.009909 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013380 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.014411 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011311 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.015855 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031102 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.028395 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038829 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020259 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.034294 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.025710 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008801 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.015590 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010197 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.016547 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.012554 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019282 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015726 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.010080 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.013566 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.013799 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.009400 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.031469 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.009002 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023436 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012360 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.016481 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.008579 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013081 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020259 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034294 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025710 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008801 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010197 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016547 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012554 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019282 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015726 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010080 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.013566 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.013799 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.009400 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.013743 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.025887 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.023410 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.031057 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016811 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.026443 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.020246 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012710 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.008493 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.009022 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.009909 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.013743 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025887 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.023410 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031057 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010803 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018886 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015286 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022970 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010107 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019761 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013084 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.031469 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.009002 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.023436 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.012360 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.016481 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.008579 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.013081 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.010803 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.018886 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.015286 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022970 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010107 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.019761 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013084 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013380 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014411 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011311 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016811 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026443 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020246 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.015855 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031102 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028395 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038829 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015590 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012710 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.008493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195628 Printed all double excitations greater than 0.008318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8519 % Double Excitation Contribution : 4.1481 % ||T1||/||T2|| : 4.8070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.591947 | | 2 3 | 2 1 | 41 | | -0.328132 | | 3 2 | 1 1 | 25 | | -0.591947 | | 3 2 | 2 1 | 26 | | 0.328132 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012430 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.012430 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014321 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014321 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014321 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014321 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008993 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.009938 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013397 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.014467 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011343 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.013589 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.029877 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028040 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038510 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020251 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.034253 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.025728 | | 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008797 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.015487 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.009744 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.015832 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.012226 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.018824 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008174 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015719 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010101 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.013646 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.013868 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.009470 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.031618 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.009027 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.023534 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.012408 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.016558 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.008609 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013134 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020251 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.034253 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.025728 | | 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008797 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.009744 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.015832 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.012226 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.018824 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008174 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.015719 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010101 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.013646 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.013868 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.009470 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.013589 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.025732 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.023369 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.031075 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016865 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.026591 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.020371 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012615 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.008436 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.008993 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.009938 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.013589 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.025732 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.023369 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031075 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.015832 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.014091 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021834 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009813 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.019254 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012795 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.031618 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.009027 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.023534 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.012408 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.016558 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.008609 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013134 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.015832 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.014091 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021834 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009813 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019254 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.012795 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.013397 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014467 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011343 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016865 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.026591 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.020371 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013589 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.029877 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.028040 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038510 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.015487 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012615 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.008436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195808 Printed all double excitations greater than 0.008147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5845 % Double Excitation Contribution : 4.4155 % ||T1||/||T2|| : 4.6527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.970789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.053562 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.051190 | | 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | 0.045524 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.062952 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.051190 | | 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | 0.045524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042026 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4213357037 11.4651277156 2 0.4261387984 11.5958265700 3 0.4563517131 12.4179617988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.470276407302876 @@ 4 2 -106.465473312634046 @@ 4 3 -106.435260397979548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6316 % Double Excitation Contribution (+/-): 0.3449 % / 1.0235 % ||T1||/||T2|| : 8.4899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.581511 | | 2 3 | 2 1 | 41 | | -0.353431 | | 3 2 | 1 1 | 25 | | 0.581511 | | 3 2 | 2 1 | 26 | | -0.353431 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006092 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006092 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006924 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007026 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007026 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006924 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.004883 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005425 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006586 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007103 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005578 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006597 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014569 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.013711 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018904 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009950 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016895 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.012682 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.007189 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008439 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006670 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.005919 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006413 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009529 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006838 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008265 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.005380 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.005828 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.006759 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005897 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006853 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.004684 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013456 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015555 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010111 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011581 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005081 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006084 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006602 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008135 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005509 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006463 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009950 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.016895 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.012682 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007503 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006670 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005919 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009529 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008265 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005380 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.005828 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.006759 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.005897 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.006853 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.004684 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005277 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007503 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011831 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.008856 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.011187 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011966 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015009 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007038 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008233 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010653 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012987 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.008364 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.009964 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005997 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006843 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.004883 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005277 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011831 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.011187 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015009 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008305 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007557 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011637 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005356 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010503 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007038 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.013456 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015555 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.010111 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.011581 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005081 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006084 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006602 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008135 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.005509 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006463 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008305 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.007557 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011637 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005356 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.010503 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007038 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005425 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006586 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007103 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005578 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008233 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.012987 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.009964 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006597 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014569 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.013711 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018904 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.007189 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.008439 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005997 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006843 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.008856 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007038 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.010653 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006838 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011966 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006413 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.004679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5669 % Double Excitation Contribution (+/-): 0.3582 % / 1.0749 % ||T1||/||T2|| : 8.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.598444 | | 2 3 | 2 1 | 41 | | -0.334957 | | 3 2 | 1 1 | 25 | | -0.598444 | | 3 2 | 2 1 | 26 | | 0.334957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006294 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006294 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007161 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007161 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007161 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007161 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.005029 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005594 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006789 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007314 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.004798 | | 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005734 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.007961 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.015688 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.014363 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.019676 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010287 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017447 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013085 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006706 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007911 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006581 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.005674 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006520 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009181 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006868 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007731 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.004986 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.005981 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.006927 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.006056 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.007036 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.004791 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013825 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.015987 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.010380 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.011898 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005237 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006269 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006794 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008368 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005653 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006640 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010287 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.017447 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013085 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.008055 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006581 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.005674 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009181 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.007731 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.004986 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.005981 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.006927 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.006056 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.007036 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.004791 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005527 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.008055 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012305 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.009385 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.011588 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012636 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.015462 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007454 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008477 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.011169 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.013296 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.008737 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010214 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005628 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006447 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.005029 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005527 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012305 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.011588 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015462 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005309 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009316 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.007670 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011509 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005142 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.010097 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006708 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013825 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.015987 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.010380 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.011898 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005237 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006269 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006794 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008368 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005653 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006640 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005309 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009316 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.007670 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011509 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005142 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010097 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.006708 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.005594 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006789 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007314 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.004798 | | 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005734 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008477 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.013296 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010214 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.007961 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015688 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.014363 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019676 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006706 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007911 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005628 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006447 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.009385 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007454 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.011169 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.006868 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012636 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006520 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.008737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.004788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4287 % Double Excitation Contribution (+/-): 0.4440 % / 1.1273 % ||T1||/||T2|| : 7.9146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.985144 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.027048 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.026080 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.031783 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.026080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025070 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -106.8916121110345756 Iter. 1: Coupled cluster CC3 energy : -106.9001368941372334 Iter. 2: Coupled cluster CC3 energy : -106.8996545127460536 Iter. 3: Coupled cluster CC3 energy : -106.8997552585682058 Iter. 4: Coupled cluster CC3 energy : -106.8998038908592321 Iter. 5: Coupled cluster CC3 energy : -106.8998130986248611 Iter. 6: Coupled cluster CC3 energy : -106.8998077346589639 Iter. 7: Coupled cluster CC3 energy : -106.8998099630628502 Iter. 8: Coupled cluster CC3 energy : -106.8998105878956437 Iter. 9: Coupled cluster CC3 energy : -106.8998102944137685 Iter. 10: Coupled cluster CC3 energy : -106.8998103632988972 Iter. 11: Coupled cluster CC3 energy : -106.8998103687488026 CC3 energy converged to within 0.10D-07 is -106.899810368749 Final 2-norm of the CC vector function: 7.82538549D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8916121110 Total CC3 energy: -106.8998103687 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.377807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2402103301 6.5364555832 2 0.3245755378 8.8321496641 3 0.3765773523 10.2471910182 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.659600038660273 @@ 1 2 -106.575234830953946 @@ 1 3 -106.523233016450448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6959 % Double Excitation Contribution : 8.3041 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.781385 | | 1 1 | 2 4 | 86 | | -0.291978 | | 1 1 | 3 4 | 87 | | -0.384438 | | 1 1 | 4 4 | 88 | | 0.219905 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.080961 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.063580 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.063580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2320 % Double Excitation Contribution : 7.7680 % ||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 1 | 1 4 | 85 | | 0.220675 | | 1 1 | 2 4 | 86 | | 0.815848 | | 1 1 | 3 4 | 87 | | -0.318341 | | 1 1 | 4 4 | 88 | | -0.236191 | | 1 1 | 6 4 | 90 | | 0.203476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.098341 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056790 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058669 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1507 % Double Excitation Contribution : 7.8493 % ||T1||/||T2|| : 3.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.504048 | | 1 1 | 3 4 | 87 | | 0.757039 | | 1 1 | 4 4 | 88 | | -0.204496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.057606 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076478 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059800 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056033 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= 0.376577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240209 6.536421 2 0.324573 8.832073 3 0.376575 10.247114 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.523235833856731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6959 % Double Excitation Contribution : 8.3041 % ||T1||/||T2|| : 3.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.781387 | | 1 1 | 2 4 | 86 | | -0.291978 | | 1 1 | 3 4 | 87 | | -0.384436 | | 1 1 | 4 4 | 88 | | 0.219904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.080962 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.063580 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.063580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.191516 Printed all double excitations greater than 0.057634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2320 % Double Excitation Contribution : 7.7680 % ||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 1 | 1 4 | 85 | | 0.220676 | | 1 1 | 2 4 | 86 | | 0.815848 | | 1 1 | 3 4 | 87 | | -0.318337 | | 1 1 | 4 4 | 88 | | -0.236192 | | 1 1 | 6 4 | 90 | | 0.203476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.098341 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056790 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058669 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1507 % Double Excitation Contribution : 7.8493 % ||T1||/||T2|| : 3.4264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.504044 | | 1 1 | 3 4 | 87 | | 0.757042 | | 1 1 | 4 4 | 88 | | -0.204496 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.057605 | | 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.076478 | | 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | 0.059800 | | 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | 0.059800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056033 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= 0.324573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240259 6.537768 2 0.324593 8.832623 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.575217424589511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8463 % Double Excitation Contribution : 8.1537 % ||T1||/||T2|| : 3.3562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.781988 | | 1 1 | 2 4 | 86 | | -0.292466 | | 1 1 | 3 4 | 87 | | -0.384553 | | 1 1 | 4 4 | 88 | | 0.220246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.079941 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062953 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191673 Printed all double excitations greater than 0.057109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3567 % Double Excitation Contribution : 7.6433 % ||T1||/||T2|| : 3.4761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.221108 | | 1 1 | 2 4 | 86 | | 0.816363 | | 1 1 | 3 4 | 87 | | -0.318616 | | 1 1 | 4 4 | 88 | | -0.236206 | | 1 1 | 6 4 | 90 | | 0.203550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.097220 | | 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.056559 | | 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058105 | | 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.192205 Printed all double excitations greater than 0.055293 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240320 6.539437 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.659490476348523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0599 % Double Excitation Contribution : 7.9401 % ||T1||/||T2|| : 3.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.782830 | | 1 1 | 2 4 | 86 | | -0.292917 | | 1 1 | 3 4 | 87 | | -0.384828 | | 1 1 | 4 4 | 88 | | 0.220858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.078457 | | 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062035 | | 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191896 Printed all double excitations greater than 0.056356 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.375890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2355014204 6.4083196320 2 0.3202731163 8.7150748208 3 0.3750919775 10.2067719127 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.664308948367065 @@ 1 2 -106.579537252409409 @@ 1 3 -106.524718391290833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2763 % Double Excitation Contribution (+/-): 0.8447 % / 1.8790 % ||T1||/||T2|| : 5.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789355 | | 1 1 | 2 4 | 86 | | -0.321910 | | 1 1 | 3 4 | 87 | | -0.396861 | | 1 1 | 4 4 | 88 | | 0.237929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2077 % Double Excitation Contribution (+/-): 0.8643 % / 1.9279 % ||T1||/||T2|| : 5.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.245659 | | 1 1 | 2 4 | 86 | | 0.810757 | | 1 1 | 3 4 | 87 | | -0.339711 | | 1 1 | 4 4 | 88 | | -0.242211 | | 1 1 | 6 4 | 90 | | 0.259864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0038 % Double Excitation Contribution (+/-): 0.9292 % / 2.0670 % ||T1||/||T2|| : 5.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.529426 | | 1 1 | 3 4 | 87 | | 0.765326 | | 1 1 | 4 4 | 88 | | -0.213979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034619 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= 0.375092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235493 6.408099 2 0.320265 8.714857 3 0.375084 10.206544 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.524726750418068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2763 % Double Excitation Contribution (+/-): 0.8447 % / 1.8790 % ||T1||/||T2|| : 5.9762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789359 | | 1 1 | 2 4 | 86 | | -0.321905 | | 1 1 | 3 4 | 87 | | -0.396860 | | 1 1 | 4 4 | 88 | | 0.237926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2078 % Double Excitation Contribution (+/-): 0.8643 % / 1.9279 % ||T1||/||T2|| : 5.9003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.245654 | | 1 1 | 2 4 | 86 | | 0.810759 | | 1 1 | 3 4 | 87 | | -0.339706 | | 1 1 | 4 4 | 88 | | -0.242213 | | 1 1 | 6 4 | 90 | | 0.259865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0038 % Double Excitation Contribution (+/-): 0.9292 % / 2.0670 % ||T1||/||T2|| : 5.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.529422 | | 1 1 | 3 4 | 87 | | 0.765329 | | 1 1 | 4 4 | 88 | | -0.213980 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.038179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034619 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= 0.320265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235462 6.407249 2 0.320249 8.714416 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.579561470098966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3245 % Double Excitation Contribution (+/-): 0.8271 % / 1.8484 % ||T1||/||T2|| : 6.0313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789501 | | 1 1 | 2 4 | 86 | | -0.322210 | | 1 1 | 3 4 | 87 | | -0.396830 | | 1 1 | 4 4 | 88 | | 0.238042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.037867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2597 % Double Excitation Contribution (+/-): 0.8463 % / 1.8940 % ||T1||/||T2|| : 5.9575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.246133 | | 1 1 | 2 4 | 86 | | 0.810830 | | 1 1 | 3 4 | 87 | | -0.340003 | | 1 1 | 4 4 | 88 | | -0.242099 | | 1 1 | 6 4 | 90 | | 0.259898 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.033108 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235422 6.406147 Converged root to diff. 0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.664388773283235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3912 % Double Excitation Contribution (+/-): 0.8028 % / 1.8060 % ||T1||/||T2|| : 6.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.789646 | | 1 1 | 2 4 | 86 | | -0.322376 | | 1 1 | 3 4 | 87 | | -0.397031 | | 1 1 | 4 4 | 88 | | 0.238263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.037121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032304 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.399185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3156578099 8.5894859448 2 0.3520621868 9.5800994314 3 0.3983978861 10.8409579473 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.584152558820620 @@ 2 2 -106.547748181928199 @@ 2 3 -106.501412482641214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2334 % Double Excitation Contribution : 7.7666 % ||T1||/||T2|| : 3.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.814613 | | 2 1 | 2 4 | 47 | | -0.464801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060013 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063887 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058303 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062818 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085791 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5716 % Double Excitation Contribution : 7.4284 % ||T1||/||T2|| : 3.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.784975 | | 1 2 | 2 1 | 62 | | -0.316326 | | 1 2 | 3 1 | 63 | | -0.366399 | | 1 2 | 4 1 | 64 | | 0.231086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.065300 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060911 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063576 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073336 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.481459 | | 2 1 | 2 4 | 47 | | 0.790786 | | 2 1 | 4 4 | 49 | | 0.245337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.060128 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063402 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.060580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 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= 0.398398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315657 8.589455 2 0.352061 9.580069 3 0.398396 10.840920 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 -106.501413868969834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2334 % Double Excitation Contribution : 7.7666 % ||T1||/||T2|| : 3.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.814614 | | 2 1 | 2 4 | 47 | | -0.464799 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060013 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063888 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058303 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062818 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.085791 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5716 % Double Excitation Contribution : 7.4284 % ||T1||/||T2|| : 3.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.784974 | | 1 2 | 2 1 | 62 | | -0.316326 | | 1 2 | 3 1 | 63 | | -0.366398 | | 1 2 | 4 1 | 64 | | 0.231086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.065300 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060911 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063576 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073336 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.481456 | | 2 1 | 2 4 | 47 | | 0.790788 | | 2 1 | 4 4 | 49 | | 0.245337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 | | 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.060128 | | 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.063402 | | 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.060580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 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= 0.352061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315666 8.589704 2 0.352051 9.579784 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.547759767456029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3458 % Double Excitation Contribution : 7.6542 % ||T1||/||T2|| : 3.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.815197 | | 2 1 | 2 4 | 47 | | -0.464957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059257 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063356 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057525 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062280 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.084870 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.192193 Printed all double excitations greater than 0.055332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6634 % Double Excitation Contribution : 7.3366 % ||T1||/||T2|| : 3.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.785398 | | 1 2 | 2 1 | 62 | | -0.316450 | | 1 2 | 3 1 | 63 | | -0.366543 | | 1 2 | 4 1 | 64 | | 0.231188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | 0.064521 | | 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060481 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.063024 | | 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.072947 | | 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | 0.055186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192524 Printed all double excitations greater than 0.054172 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315671 8.589856 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.584138951042391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4277 % Double Excitation Contribution : 7.5723 % ||T1||/||T2|| : 3.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.815580 | | 2 1 | 2 4 | 47 | | -0.465118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058705 | | 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062964 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.056957 | | 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061883 | | 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.084191 | | 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055036 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.397254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138942047 8.5414958044 2 0.3482093416 9.4752581787 3 0.3967184738 10.7952588137 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.585916164083670 @@ 2 2 -106.551601027189335 @@ 2 3 -106.503091894951069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2381 % Double Excitation Contribution (+/-): 0.7855 % / 1.9764 % ||T1||/||T2|| : 5.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.824626 | | 2 1 | 2 4 | 47 | | -0.489985 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5630 % Double Excitation Contribution (+/-): 0.6548 % / 1.7822 % ||T1||/||T2|| : 6.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.788544 | | 1 2 | 2 1 | 62 | | -0.340604 | | 1 2 | 3 1 | 63 | | -0.372544 | | 1 2 | 4 1 | 64 | | 0.261988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.032264 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8519 % / 1.9851 % ||T1||/||T2|| : 5.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.512583 | | 2 1 | 2 4 | 47 | | 0.796489 | | 2 1 | 4 4 | 49 | | 0.261573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 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= 0.396718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313889 8.541355 2 0.348205 9.475140 3 0.396713 10.795117 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.503097091081216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2381 % Double Excitation Contribution (+/-): 0.7855 % / 1.9764 % ||T1||/||T2|| : 5.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.824630 | | 2 1 | 2 4 | 47 | | -0.489978 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.043380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5630 % Double Excitation Contribution (+/-): 0.6548 % / 1.7822 % ||T1||/||T2|| : 6.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.788544 | | 1 2 | 2 1 | 62 | | -0.340604 | | 1 2 | 3 1 | 63 | | -0.372544 | | 1 2 | 4 1 | 64 | | 0.261988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.032264 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8519 % / 1.9851 % ||T1||/||T2|| : 5.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.512574 | | 2 1 | 2 4 | 47 | | 0.796494 | | 2 1 | 4 4 | 49 | | 0.261574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 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= 0.348205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313886 8.541284 2 0.348162 9.473973 Converged root to diff. 0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.551648256691706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2830 % Double Excitation Contribution (+/-): 0.7721 % / 1.9449 % ||T1||/||T2|| : 5.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.824896 | | 2 1 | 2 4 | 47 | | -0.490005 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.042883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5985 % Double Excitation Contribution (+/-): 0.6439 % / 1.7577 % ||T1||/||T2|| : 6.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.788708 | | 1 2 | 2 1 | 62 | | -0.340649 | | 1 2 | 3 1 | 63 | | -0.372590 | | 1 2 | 4 1 | 64 | | 0.262086 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 4 4 | 56 92 | (-) 8610 | -0.031861 | | 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030994 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313885 8.541255 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.585924996504801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3128 % Double Excitation Contribution (+/-): 0.7632 % / 1.9240 % ||T1||/||T2|| : 6.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.825003 | | 2 1 | 2 4 | 47 | | -0.490088 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.042548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032785 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.399185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3156578099 8.5894859448 2 0.3520621868 9.5800994314 3 0.3983978861 10.8409579473 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.584152558820620 @@ 3 2 -106.547748181928199 @@ 3 3 -106.501412482641229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2334 % Double Excitation Contribution : 7.7666 % ||T1||/||T2|| : 3.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.814613 | | 3 1 | 2 4 | 47 | | -0.464801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058303 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062818 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060013 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063887 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085791 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5716 % Double Excitation Contribution : 7.4284 % ||T1||/||T2|| : 3.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.784975 | | 1 3 | 2 1 | 68 | | -0.316326 | | 1 3 | 3 1 | 69 | | -0.366399 | | 1 3 | 4 1 | 70 | | 0.231086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063576 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073336 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055266 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.065300 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.481459 | | 3 1 | 2 4 | 47 | | 0.790786 | | 3 1 | 4 4 | 49 | | 0.245337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.060580 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.060128 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 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= 0.398398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315657 8.589455 2 0.352061 9.580069 3 0.398396 10.840920 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 -106.501413868969848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2334 % Double Excitation Contribution : 7.7666 % ||T1||/||T2|| : 3.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.814614 | | 3 1 | 2 4 | 47 | | -0.464799 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058303 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062818 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060013 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063888 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.085791 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.192076 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5716 % Double Excitation Contribution : 7.4284 % ||T1||/||T2|| : 3.5301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.784974 | | 1 3 | 2 1 | 68 | | -0.316326 | | 1 3 | 3 1 | 69 | | -0.366398 | | 1 3 | 4 1 | 70 | | 0.231086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063576 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073336 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055265 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.065300 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2967 % Double Excitation Contribution : 7.7033 % ||T1||/||T2|| : 3.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.481456 | | 3 1 | 2 4 | 47 | | 0.790788 | | 3 1 | 4 4 | 49 | | 0.245337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.077084 | | 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.060580 | | 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.060128 | | 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.063402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055510 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= 0.352061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315666 8.589704 2 0.352051 9.579784 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.547759767456029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3458 % Double Excitation Contribution : 7.6542 % ||T1||/||T2|| : 3.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.815197 | | 3 1 | 2 4 | 47 | | -0.464957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057525 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062280 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059257 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063356 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.084870 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.192193 Printed all double excitations greater than 0.055332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6634 % Double Excitation Contribution : 7.3366 % ||T1||/||T2|| : 3.5539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.785398 | | 1 3 | 2 1 | 68 | | -0.316450 | | 1 3 | 3 1 | 69 | | -0.366543 | | 1 3 | 4 1 | 70 | | 0.231188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.063024 | | 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.072947 | | 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | 0.055186 | | 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | 0.064521 | | 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.192524 Printed all double excitations greater than 0.054172 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315671 8.589856 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.584138951042405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4277 % Double Excitation Contribution : 7.5723 % ||T1||/||T2|| : 3.4937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.815580 | | 3 1 | 2 4 | 47 | | -0.465118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.056957 | | 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061883 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058705 | | 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062964 | | 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.084191 | | 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055036 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.397254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138942047 8.5414958044 2 0.3482093416 9.4752581787 3 0.3967184738 10.7952588137 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.585916164083670 @@ 3 2 -106.551601027189335 @@ 3 3 -106.503091894951083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2381 % Double Excitation Contribution (+/-): 0.7855 % / 1.9764 % ||T1||/||T2|| : 5.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.824626 | | 3 1 | 2 4 | 47 | | -0.489985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5630 % Double Excitation Contribution (+/-): 0.6548 % / 1.7822 % ||T1||/||T2|| : 6.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.788544 | | 1 3 | 2 1 | 68 | | -0.340604 | | 1 3 | 3 1 | 69 | | -0.372544 | | 1 3 | 4 1 | 70 | | 0.261988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034681 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.032264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8519 % / 1.9851 % ||T1||/||T2|| : 5.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.512583 | | 3 1 | 2 4 | 47 | | 0.796489 | | 3 1 | 4 4 | 49 | | 0.261573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 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= 0.396718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313889 8.541355 2 0.348205 9.475140 3 0.396713 10.795117 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.503097091081230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2381 % Double Excitation Contribution (+/-): 0.7855 % / 1.9764 % ||T1||/||T2|| : 5.9335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.824630 | | 3 1 | 2 4 | 47 | | -0.489978 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.043380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.197219 Printed all double excitations greater than 0.033238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5630 % Double Excitation Contribution (+/-): 0.6548 % / 1.7822 % ||T1||/||T2|| : 6.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.788544 | | 1 3 | 2 1 | 68 | | -0.340604 | | 1 3 | 3 1 | 69 | | -0.372544 | | 1 3 | 4 1 | 70 | | 0.261988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034681 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.032264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.031222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1630 % Double Excitation Contribution (+/-): 0.8519 % / 1.9851 % ||T1||/||T2|| : 5.8522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.512574 | | 3 1 | 2 4 | 47 | | 0.796494 | | 3 1 | 4 4 | 49 | | 0.261574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.038920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 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= 0.348205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313886 8.541284 2 0.348162 9.473973 Converged root to diff. 0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.551648256691706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2830 % Double Excitation Contribution (+/-): 0.7721 % / 1.9449 % ||T1||/||T2|| : 5.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.824896 | | 3 1 | 2 4 | 47 | | -0.490005 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.042883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5985 % Double Excitation Contribution (+/-): 0.6439 % / 1.7577 % ||T1||/||T2|| : 6.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.788708 | | 1 3 | 2 1 | 68 | | -0.340649 | | 1 3 | 3 1 | 69 | | -0.372590 | | 1 3 | 4 1 | 70 | | 0.262086 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034471 | | 4 1 2 1 | 2 17 1 4 | 62 101 | (-) 9462 | -0.031861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030994 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313885 8.541255 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.585924996504801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3128 % Double Excitation Contribution (+/-): 0.7632 % / 1.9240 % ||T1||/||T2|| : 6.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.825003 | | 3 1 | 2 4 | 47 | | -0.490088 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.042548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032785 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.456076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4256920764 11.5836706471 2 0.4272979829 11.6273695840 3 0.4552159152 12.3870551678 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.474118292312170 @@ 4 2 -106.472512385878147 @@ 4 3 -106.444594453517780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8376 % Double Excitation Contribution : 7.1624 % ||T1||/||T2|| : 3.6002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579502 | | 2 3 | 2 1 | 41 | | -0.327600 | | 3 2 | 1 1 | 25 | | 0.579502 | | 3 2 | 2 1 | 26 | | -0.327600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013012 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013012 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014910 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014782 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014782 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014910 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011128 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011838 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015386 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015483 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011436 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023241 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044646 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038848 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050475 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023250 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038133 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026949 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015220 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013309 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011322 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024608 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014088 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023439 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017458 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025411 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018054 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028742 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027219 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019214 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051392 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013558 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012086 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029624 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014063 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019397 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012965 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023250 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038133 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026949 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014088 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023439 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017458 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025411 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018054 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028742 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027219 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.019214 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.022013 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040362 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034433 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043174 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020169 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030372 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021553 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015841 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011128 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011838 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.022013 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040362 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034433 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043174 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013747 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025159 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020002 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028833 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011330 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021973 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013664 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051392 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013558 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012086 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029624 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014063 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019397 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012965 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013747 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025159 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.020002 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028833 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011330 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021973 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013664 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015386 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015483 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011436 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020169 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030372 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021553 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023241 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044646 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038848 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050475 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015220 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013309 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011322 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024608 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192705 Printed all double excitations greater than 0.010705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0009 % Double Excitation Contribution : 6.9991 % ||T1||/||T2|| : 3.6452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582473 | | 2 3 | 2 1 | 41 | | -0.324306 | | 3 2 | 1 1 | 25 | | -0.582473 | | 3 2 | 2 1 | 26 | | 0.324306 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013088 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013088 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015014 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015014 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015014 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015014 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011125 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011887 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015427 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015552 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011473 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021992 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043991 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038705 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050359 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023293 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038167 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027007 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.015130 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013181 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011281 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024291 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013670 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022793 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017150 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024991 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.018013 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010657 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028916 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027369 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019353 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051666 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013653 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012120 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029762 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014127 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019494 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013020 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023293 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038167 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027007 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013670 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022793 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017150 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024991 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018013 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010657 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028916 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027369 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019353 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021992 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040422 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034557 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043366 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020276 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030570 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021705 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015647 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011125 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011887 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021992 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040422 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034557 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043366 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022793 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018887 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027759 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011001 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021441 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013353 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051666 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013653 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012120 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029762 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014127 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019494 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013020 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022793 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018887 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027759 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011001 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021441 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013353 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015427 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015552 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011473 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020276 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030570 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021705 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021992 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043991 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038705 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050359 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015130 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013181 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011281 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024291 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.010582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2490 % Double Excitation Contribution : 7.7510 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.953681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.065979 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.066350 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.057165 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.073660 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.066350 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.096228 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.057165 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 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= 0.455216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425692 11.583671 2 0.427298 11.627376 3 0.455214 12.387006 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.444596257108984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8397 % Double Excitation Contribution : 7.1603 % ||T1||/||T2|| : 3.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579526 | | 2 3 | 2 1 | 41 | | -0.327568 | | 3 2 | 1 1 | 25 | | 0.579526 | | 3 2 | 2 1 | 26 | | -0.327568 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013012 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013012 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014910 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014782 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014782 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014910 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011128 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011837 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015385 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011435 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023239 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044638 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038843 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050467 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023249 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038131 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026948 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015215 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013304 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011319 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024601 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014085 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023432 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017454 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025405 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018051 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028732 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027210 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019209 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051382 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013555 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012084 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029621 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014061 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019396 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012965 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023249 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038131 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026948 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014085 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023432 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017454 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025405 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018051 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028732 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.027210 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.019209 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.022008 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040354 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034429 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043167 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020168 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030369 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021551 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015839 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011128 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011837 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.022008 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040354 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034429 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043167 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013744 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025154 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019998 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028826 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011328 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021970 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013662 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051382 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013555 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012084 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029621 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014061 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019396 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012965 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013744 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025154 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019998 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028826 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011328 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021970 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013662 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015385 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011435 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020168 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030369 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021551 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023239 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044638 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038843 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050467 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015215 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013304 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011319 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024601 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.010704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0027 % Double Excitation Contribution : 6.9973 % ||T1||/||T2|| : 3.6457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582484 | | 2 3 | 2 1 | 41 | | -0.324299 | | 3 2 | 1 1 | 25 | | -0.582484 | | 3 2 | 2 1 | 26 | | 0.324299 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013088 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013088 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015014 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015014 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015014 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015014 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011123 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011885 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015425 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015552 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011473 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021986 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043983 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038697 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050356 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023291 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038168 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027008 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.015128 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013179 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011278 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024286 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013666 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022788 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017148 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024987 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.018011 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010656 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028906 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027361 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019346 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051654 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013648 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012119 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029758 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014128 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019494 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013021 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023291 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038168 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027008 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013666 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022788 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017148 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024987 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018011 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010656 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028906 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027361 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019346 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021986 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040416 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034550 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043363 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020274 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030572 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021706 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015644 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011123 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011885 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021986 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040416 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034550 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043363 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022788 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018883 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027753 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010999 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021438 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013352 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051654 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013648 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012119 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029758 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014128 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019494 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013021 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022788 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018883 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027753 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010999 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021438 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013352 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015425 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015552 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011473 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020274 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030572 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021706 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021986 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043983 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038697 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050356 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015128 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013179 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011278 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024286 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192876 Printed all double excitations greater than 0.010581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2490 % Double Excitation Contribution : 7.7510 % ||T1||/||T2|| : 3.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.953681 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.065979 | | 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.066350 | | 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.057165 | | 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.073660 | | 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.066350 | | 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.096228 | | 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.057165 | | 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192093 Printed all double excitations greater than 0.055681 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= 0.427298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425686 11.583492 2 0.427289 11.627118 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.472521632022691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8949 % Double Excitation Contribution : 7.1051 % ||T1||/||T2|| : 3.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579762 | | 2 3 | 2 1 | 41 | | -0.327563 | | 3 2 | 1 1 | 25 | | 0.579762 | | 3 2 | 2 1 | 26 | | -0.327563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013010 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013010 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014909 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014781 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014781 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014909 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011103 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011815 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015370 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011445 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023094 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044399 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038675 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050301 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023220 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038103 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026952 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015048 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013163 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011219 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024434 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014024 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023318 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017372 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025317 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018026 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028355 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.026895 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018982 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051010 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013439 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012053 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029549 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014051 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019370 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012981 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023220 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038103 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026952 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014024 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023318 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017372 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025317 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018026 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028355 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.026895 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018982 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021849 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040089 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034245 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042984 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020134 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030337 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021554 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015799 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011103 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011815 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021849 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040089 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034245 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042984 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013689 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025046 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019921 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028742 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011313 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021946 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013658 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051010 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013439 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012053 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029549 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014051 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019370 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012981 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013689 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025046 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019921 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028742 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011313 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021946 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013658 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015370 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011445 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020134 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030337 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021554 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023094 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044399 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038675 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050301 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015048 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013163 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011219 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024434 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.010662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0587 % Double Excitation Contribution : 6.9413 % ||T1||/||T2|| : 3.6615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.582707 | | 2 3 | 2 1 | 41 | | -0.324321 | | 3 2 | 1 1 | 25 | | -0.582707 | | 3 2 | 2 1 | 26 | | 0.324321 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013086 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013086 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015012 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015012 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015012 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015012 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011098 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.011862 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015409 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015550 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011482 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.021822 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.043731 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.038523 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050184 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023260 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.038138 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.027010 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.014966 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.013042 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | 0.011182 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.024127 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.013604 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.022673 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.017068 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.024901 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017989 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010655 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028524 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.027042 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.019115 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051277 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013530 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012089 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029683 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014116 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019467 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.013036 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023260 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038138 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027010 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.013604 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.022673 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017068 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.024901 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.017989 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010655 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.028524 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.027042 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.019115 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.021822 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.040144 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.034361 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043176 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020239 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030539 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.021707 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015607 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011098 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011862 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021822 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040144 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034361 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043176 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.022673 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.018807 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.027671 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010985 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021416 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013350 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.051277 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | -0.013530 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.012089 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029683 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.014116 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.019467 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.013036 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.022673 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.018807 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.027671 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.010985 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021416 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.013350 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015409 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015550 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011482 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020239 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030539 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021707 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.021822 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.043731 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038523 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050184 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.014966 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013042 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011182 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024127 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192934 Printed all double excitations greater than 0.010539 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425683 11.583415 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.474127675197082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8949 % Double Excitation Contribution : 7.1051 % ||T1||/||T2|| : 3.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579762 | | 2 3 | 2 1 | 41 | | -0.327563 | | 3 2 | 1 1 | 25 | | 0.579762 | | 3 2 | 2 1 | 26 | | -0.327563 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013010 | | 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | 0.013010 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014909 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014781 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014781 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014909 | | 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011103 | | 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.011815 | | 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015370 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015481 | | 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011445 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.023094 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.044399 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.038675 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050301 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023220 | | 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.038103 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.026952 | | 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.015048 | | 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.013163 | | 4 1 1 1 | 1 12 4 3 | 19 68 | 12473 | -0.011219 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.024434 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014024 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.023318 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.017372 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025317 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.018026 | | 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.028355 | | 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.026895 | | 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.018982 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.051010 | | 4 1 1 1 | 1 21 3 4 | 13 105 | 14465 | 0.013439 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.012053 | | 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029549 | | 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.014051 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.019370 | | 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012981 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023220 | | 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | 0.038103 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.026952 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014024 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023318 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.017372 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025317 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.018026 | | 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.028355 | | 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.026895 | | 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.018982 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.021849 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040089 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.034245 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.042984 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.020134 | | 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.030337 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021554 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.015799 | | 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | -0.011103 | | 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | 0.011815 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.021849 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040089 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.034245 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.042984 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013689 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025046 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.019921 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028742 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011313 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.021946 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.013658 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.051010 | | 2 1 3 1 | 4 9 1 3 | 43 65 | 12335 | 0.013439 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.012053 | | 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029549 | | 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.014051 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.019370 | | 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012981 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013689 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025046 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.019921 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.028742 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011313 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021946 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.013658 | | 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | -0.015370 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015481 | | 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011445 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020134 | | 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | 0.030337 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021554 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023094 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044399 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.038675 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050301 | | 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.015048 | | 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.013163 | | 2 1 3 1 | 4 23 1 4 | 43 107 | 14603 | -0.011219 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.024434 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.015799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192764 Printed all double excitations greater than 0.010662 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.456352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4225483320 11.4981250097 2 0.4269087458 11.6167779037 3 0.4556040277 12.3976162441 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.477262036733720 @@ 4 2 -106.472901622980629 @@ 4 3 -106.444206341093249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.7066 % / 1.7547 % ||T1||/||T2|| : 6.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579030 | | 2 3 | 2 1 | 41 | | -0.350737 | | 3 2 | 1 1 | 25 | | 0.579030 | | 3 2 | 2 1 | 26 | | -0.350737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006489 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006489 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007347 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007451 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007451 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007347 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006679 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007657 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007720 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010849 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021759 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019167 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025008 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011572 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019032 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013468 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007592 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008204 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006614 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007134 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011877 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013118 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010327 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008446 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009078 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012759 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009465 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013714 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014373 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012856 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013590 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009063 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009618 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023544 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025601 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006781 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013302 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014780 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006997 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007989 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009678 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006484 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011572 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019032 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013468 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012765 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010327 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008446 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012759 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009465 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013714 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014373 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012856 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013590 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009063 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009618 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009554 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012765 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019198 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014042 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016791 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017711 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021198 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008842 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009996 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012636 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015084 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009091 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010735 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007630 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008464 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009554 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019198 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016791 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021198 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012139 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010206 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014907 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007373 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023544 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025601 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006781 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013302 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014780 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006997 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007989 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009678 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006484 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012139 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010206 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014907 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007373 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006679 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007657 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007720 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009996 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015084 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010735 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010849 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021759 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019167 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025008 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007592 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008204 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006614 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007134 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011877 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013118 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007630 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008464 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014042 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008842 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012636 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017711 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009078 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4305 % Double Excitation Contribution (+/-): 0.7397 % / 1.8298 % ||T1||/||T2|| : 6.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.594609 | | 2 3 | 2 1 | 41 | | -0.333806 | | 3 2 | 1 1 | 25 | | -0.594609 | | 3 2 | 2 1 | 26 | | 0.333806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006690 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006690 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007579 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007579 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007579 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007579 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006888 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007886 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007937 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011877 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022861 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019929 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025906 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011946 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019615 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007272 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007822 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006796 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011291 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012508 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010061 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008102 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009222 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012291 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008213 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008942 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.014134 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014800 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013254 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.014004 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009324 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009892 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024257 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026381 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006972 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013670 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015196 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007209 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008222 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009951 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006650 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011946 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019615 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013615 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010061 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008102 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012291 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008942 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.014134 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014800 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013254 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.014004 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009324 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009892 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009918 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013615 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019863 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014814 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017354 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018637 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021812 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009347 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010289 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013244 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015443 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010992 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007253 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008067 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009918 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019863 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017354 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021812 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006890 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012667 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010185 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014646 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011318 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007061 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024257 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026381 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006972 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013670 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015196 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007209 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008222 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009951 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006650 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006890 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012667 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010185 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014646 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011318 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007061 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006888 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007886 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010289 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015443 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010992 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011877 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022861 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019929 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025906 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007272 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007822 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006796 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011291 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012508 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007253 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008067 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014814 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009347 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013244 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008213 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018637 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009222 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0821 % Double Excitation Contribution (+/-): 0.8816 % / 2.0363 % ||T1||/||T2|| : 5.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.034419 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.037924 | | 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.034419 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049201 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.037924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034164 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= 0.455604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422542 11.497961 2 0.426903 11.616611 3 0.455597 12.397414 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.444213766751616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5387 % Double Excitation Contribution (+/-): 0.7066 % / 1.7547 % ||T1||/||T2|| : 6.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579030 | | 2 3 | 2 1 | 41 | | -0.350737 | | 3 2 | 1 1 | 25 | | 0.579030 | | 3 2 | 2 1 | 26 | | -0.350737 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006489 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006489 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007347 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007451 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007451 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007347 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006679 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007657 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007720 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010849 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021759 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019167 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025008 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011572 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019032 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013468 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007592 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008204 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006614 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007134 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011877 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013118 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010327 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008446 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009078 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012759 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008106 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009465 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013714 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014373 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012856 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013590 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009063 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009618 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023544 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025601 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006781 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013302 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014780 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006997 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007989 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009678 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006484 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011572 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019032 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013468 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012765 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010327 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008446 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012759 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009465 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013714 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014373 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012856 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013590 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.009063 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009618 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009554 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012765 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019198 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014042 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016791 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017711 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021198 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008842 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009996 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012636 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015084 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009091 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010735 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007630 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008464 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009554 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019198 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016791 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021198 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012139 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010206 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014907 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011715 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007373 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023544 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025601 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006781 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013302 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014780 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006997 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007989 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009678 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006484 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012139 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010206 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014907 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011715 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007373 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006679 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007657 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007720 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009996 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015084 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010735 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010849 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021759 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019167 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025008 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007592 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008204 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006614 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007134 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011877 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013118 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007630 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008464 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014042 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008842 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012636 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008106 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017711 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009078 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197523 Printed all double excitations greater than 0.006275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4305 % Double Excitation Contribution (+/-): 0.7397 % / 1.8298 % ||T1||/||T2|| : 6.1577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.594609 | | 2 3 | 2 1 | 41 | | -0.333806 | | 3 2 | 1 1 | 25 | | -0.594609 | | 3 2 | 2 1 | 26 | | 0.333806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006690 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006690 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007579 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007579 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007579 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007579 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006888 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007886 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007937 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011877 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022861 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019929 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025906 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011946 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019615 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007272 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007822 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006796 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011291 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012508 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010061 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008102 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009222 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012291 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008213 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008942 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.014134 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014800 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013254 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.014004 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009324 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009892 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024257 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026381 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006972 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013670 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015196 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007209 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008222 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009951 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006650 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011946 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019615 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013615 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010061 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008102 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012291 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008942 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.014134 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014800 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013254 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.014004 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009324 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009892 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009918 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013615 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019863 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014814 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017354 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018637 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021812 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009347 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010289 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013244 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015443 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010992 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007253 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008067 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009918 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019863 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017354 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021812 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006890 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012667 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010185 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014646 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011318 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007061 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024257 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026381 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006972 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013670 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015196 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007209 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008222 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009951 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006650 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006890 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012667 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010185 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014646 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011318 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007061 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006888 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007886 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010289 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015443 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010992 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011877 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022861 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019929 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025906 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007272 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007822 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006796 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011291 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012508 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007253 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008067 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014814 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009347 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013244 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008213 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018637 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009222 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197414 Printed all double excitations greater than 0.006412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0821 % Double Excitation Contribution (+/-): 0.8816 % / 2.0363 % ||T1||/||T2|| : 5.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 19 | | 0.978388 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.034419 | | 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.037924 | | 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.034419 | | 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049201 | | 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.037924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034164 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= 0.426903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422528 11.497584 2 0.426897 11.616468 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.472913005515380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5630 % Double Excitation Contribution (+/-): 0.6977 % / 1.7393 % ||T1||/||T2|| : 6.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579128 | | 2 3 | 2 1 | 41 | | -0.350752 | | 3 2 | 1 1 | 25 | | 0.579128 | | 3 2 | 2 1 | 26 | | -0.350752 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006486 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006486 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007344 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007448 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007448 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007344 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006668 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007648 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007717 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010761 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021622 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019072 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024913 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011554 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019012 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013466 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007488 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008115 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006529 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007058 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011787 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013030 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010259 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008402 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009038 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012711 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008093 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009453 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013490 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014173 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012670 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013422 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008932 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009496 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023333 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025400 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006718 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013260 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014739 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006990 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007973 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009662 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006489 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011554 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019012 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013466 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012655 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010259 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008402 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012711 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009453 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013490 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014173 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012670 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013422 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008932 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009496 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009456 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012655 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019050 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013943 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016690 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017613 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021097 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008820 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009975 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012617 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015063 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009090 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010733 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007610 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008444 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009456 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019050 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016690 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021097 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012073 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010162 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014860 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011704 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007372 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023333 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025400 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006718 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013260 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014739 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006990 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007973 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009662 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006489 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012073 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010162 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014860 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011704 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007372 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006668 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007648 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007717 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009975 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015063 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010733 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010761 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021622 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019072 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024913 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007488 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008115 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006529 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007058 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011787 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013030 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007610 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008444 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013943 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008820 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012617 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008093 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017613 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009038 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197548 Printed all double excitations greater than 0.006244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4559 % Double Excitation Contribution (+/-): 0.7303 % / 1.8138 % ||T1||/||T2|| : 6.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.594733 | | 2 3 | 2 1 | 41 | | -0.333780 | | 3 2 | 1 1 | 25 | | -0.594733 | | 3 2 | 2 1 | 26 | | 0.333780 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006688 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006688 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007577 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007577 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007577 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007577 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006875 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007875 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007935 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011794 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.022724 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019831 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025810 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011927 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.019596 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.013866 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007172 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007733 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.006721 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011201 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012419 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009996 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008059 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009181 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012243 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.008198 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008927 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013904 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014592 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.013063 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013831 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.009189 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009764 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.024039 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.026172 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006905 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013625 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015152 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007202 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008207 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009936 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006656 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011927 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019596 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013866 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013502 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009996 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008059 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012243 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.008927 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.013904 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.014592 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.013063 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.013831 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.009189 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.009764 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.009820 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013502 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.019713 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014711 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017248 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018537 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021709 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009324 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010267 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.013225 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015423 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009492 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.010991 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007231 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008045 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009820 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019713 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017248 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021709 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006859 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012606 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010141 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014599 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011305 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007059 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.024039 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.026172 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.006905 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013625 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015152 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.007202 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008207 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009936 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006656 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006859 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012606 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.010141 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014599 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011305 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007059 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006875 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007875 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007935 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010267 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015423 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010991 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011794 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022724 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019831 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025810 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007172 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.007733 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.006721 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011201 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.012419 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007231 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008045 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014711 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009324 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.013225 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008198 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018537 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009181 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.006380 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422534 11.497736 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.477276335980960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5665 % Double Excitation Contribution (+/-): 0.6965 % / 1.7370 % ||T1||/||T2|| : 6.3319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579139 | | 2 3 | 2 1 | 41 | | -0.350759 | | 3 2 | 1 1 | 25 | | 0.579139 | | 3 2 | 2 1 | 26 | | -0.350759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006486 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006486 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007344 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007448 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007448 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007344 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006665 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007644 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007715 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010747 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.021601 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.019056 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024897 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011550 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019008 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013463 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.007478 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.008105 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | -0.006521 | | 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.007052 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011777 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013020 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010251 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.008396 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009030 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012704 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008090 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.009450 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.013468 | | 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.014150 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.012652 | | 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.013403 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | 0.008918 | | 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.009482 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.023307 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.025373 | | 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | -0.006711 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.013253 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014732 | | 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006988 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007971 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009659 | | 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006489 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011550 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.019008 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013463 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012639 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010251 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008396 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012704 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.009450 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.013468 | | 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.014150 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012652 | | 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.013403 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.008918 | | 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.009482 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009443 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012639 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019029 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013928 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.016673 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017599 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021082 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008815 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009971 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012613 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015060 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009087 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010731 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007606 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008440 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009443 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019029 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.016673 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021082 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012064 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.010156 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014853 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.011702 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007371 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023307 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025373 | | 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.006711 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013253 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014732 | | 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006988 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007971 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009659 | | 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006489 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012064 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.010156 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.014853 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011702 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007371 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | -0.006665 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007644 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007715 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009971 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.015060 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010731 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010747 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.021601 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.019056 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024897 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | 0.007478 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | -0.008105 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | -0.006521 | | 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | 0.007052 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011777 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013020 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007606 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008440 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013928 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008815 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.012613 | | 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | 0.008090 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017599 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009030 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.006240 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5797459477 Total MP2 energy: -106.8898419170 Total CC2 energy: -106.8935504793 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2079743 | 5.65927 | 45645.087 | 92.77 | | ^1A1 | 2 | 0.2882280 | 7.84308 | 63258.737 | 92.81 | | ^1A1 | 3 | 0.3358757 | 9.13964 | 73716.192 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2059473 | 5.60411 | 45200.201 | 97.54 | | ^3A1 | 2 | 0.2854684 | 7.76799 | 62653.081 | 97.30 | | ^3A1 | 3 | 0.3349279 | 9.11385 | 73508.169 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2809480 | 7.64498 | 61660.964 | 92.75 | | ^1B1 | 2 | 0.3264274 | 8.88254 | 71642.527 | 93.32 | | ^1B1 | 3 | 0.3620488 | 9.85185 | 79460.536 | 92.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2798896 | 7.61618 | 61428.661 | 97.29 | | ^3B1 | 2 | 0.3241473 | 8.82050 | 71142.101 | 97.73 | | ^3B1 | 3 | 0.3606871 | 9.81480 | 79161.677 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2809480 | 7.64498 | 61660.964 | 92.75 | | ^1B2 | 2 | 0.3264274 | 8.88254 | 71642.527 | 93.32 | | ^1B2 | 3 | 0.3620488 | 9.85185 | 79460.536 | 92.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2798896 | 7.61618 | 61428.661 | 97.29 | | ^3B2 | 2 | 0.3241473 | 8.82050 | 71142.101 | 97.73 | | ^3B2 | 3 | 0.3606871 | 9.81480 | 79161.677 | 97.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3970299 | 10.80373 | 87137.995 | 93.26 | | ^1A2 | 2 | 0.3983475 | 10.83959 | 87427.166 | 93.40 | | ^1A2 | 3 | 0.4212639 | 11.46317 | 92456.731 | 92.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3949917 | 10.74827 | 86690.650 | 97.56 | | ^3A2 | 2 | 0.3980904 | 10.83259 | 87370.739 | 97.45 | | ^3A2 | 3 | 0.4217589 | 11.47664 | 92565.386 | 97.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6855761580 2 ^1A1 -106.6053224643 3 ^1A1 -106.5576747940 1 ^3A1 -106.6876032091 2 ^3A1 -106.6080820362 3 ^3A1 -106.5586226149 1 ^1B1 -106.6126024517 2 ^1B1 -106.5671231043 3 ^1B1 -106.5315016348 1 ^3B1 -106.6136609035 2 ^3B1 -106.5694032116 3 ^3B1 -106.5328633386 1 ^1B2 -106.6126024517 2 ^1B2 -106.5671231043 3 ^1B2 -106.5315016348 1 ^3B2 -106.6136609035 2 ^3B2 -106.5694032116 3 ^3B2 -106.5328633386 1 ^1A2 -106.4965205564 2 ^1A2 -106.4952029957 3 ^1A2 -106.4722866113 1 ^3A2 -106.4985588115 2 ^3A2 -106.4954600963 3 ^3A2 -106.4717915448 Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8935504793 Total CCSD energy: -106.8916121110 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2420230 | 6.58578 | 53117.919 | 95.48 | | ^1A1 | 2 | 0.3255514 | 8.85870 | 71450.278 | 95.61 | | ^1A1 | 3 | 0.3778065 | 10.28064 | 82918.948 | 95.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2351125 | 6.39774 | 51601.231 | 98.51 | | ^3A1 | 2 | 0.3200401 | 8.70873 | 70240.682 | 98.50 | | ^3A1 | 3 | 0.3758897 | 10.22848 | 82498.243 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3160972 | 8.60144 | 69375.312 | 95.63 | | ^1B1 | 2 | 0.3520473 | 9.57969 | 77265.453 | 95.52 | | ^1B1 | 3 | 0.3991848 | 10.86237 | 87610.930 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3139358 | 8.54263 | 68900.945 | 98.51 | | ^3B1 | 2 | 0.3469124 | 9.43997 | 76138.472 | 98.60 | | ^3B1 | 3 | 0.3972541 | 10.80983 | 87187.200 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3160972 | 8.60144 | 69375.312 | 95.63 | | ^1B2 | 2 | 0.3520473 | 9.57969 | 77265.453 | 95.52 | | ^1B2 | 3 | 0.3991848 | 10.86237 | 87610.930 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3139358 | 8.54263 | 68900.945 | 98.51 | | ^3B2 | 2 | 0.3469124 | 9.43997 | 76138.472 | 98.60 | | ^3B2 | 3 | 0.3972541 | 10.80983 | 87187.200 | 98.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4250892 | 11.56726 | 93296.284 | 95.68 | | ^1A2 | 2 | 0.4266303 | 11.60920 | 93634.522 | 95.85 | | ^1A2 | 3 | 0.4560759 | 12.41046 | 100097.082 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4213357 | 11.46513 | 92472.497 | 98.63 | | ^3A2 | 2 | 0.4261388 | 11.59583 | 93526.655 | 98.57 | | ^3A2 | 3 | 0.4563517 | 12.41796 | 100157.623 | 98.43 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6495890639 2 ^1A1 -106.5660606878 3 ^1A1 -106.5138055804 1 ^3A1 -106.6564996027 2 ^3A1 -106.5715720138 3 ^3A1 -106.5157224532 1 ^1B1 -106.5755149287 2 ^1B1 -106.5395648021 3 ^1B1 -106.4924273382 1 ^3B1 -106.5776763053 2 ^3B1 -106.5446997054 3 ^3B1 -106.4943579929 1 ^1B2 -106.5755149287 2 ^1B2 -106.5395648021 3 ^1B2 -106.4924273382 1 ^3B2 -106.5776763053 2 ^3B2 -106.5446997054 3 ^3B2 -106.4943579929 1 ^1A2 -106.4665229609 2 ^1A2 -106.4649818358 3 ^1A2 -106.4355362443 1 ^3A2 -106.4702764073 2 ^3A2 -106.4654733126 3 ^3A2 -106.4352603980 Total SCF energy: -106.5797459477 Total RSTAR energy: -106.8916121110 Total CC3 energy: -106.8998103687 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2403199 | 6.53944 | 52744.119 | 92.06 | | ^1A1 | 2 | 0.3245929 | 8.83262 | 71239.916 | 92.36 | | ^1A1 | 3 | 0.3765745 | 10.24711 | 82648.556 | 92.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2354216 | 6.40615 | 51669.067 | 97.39 | | ^3A1 | 2 | 0.3202489 | 8.71442 | 70286.508 | 97.26 | | ^3A1 | 3 | 0.3750836 | 10.20654 | 82321.338 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3156714 | 8.58986 | 69281.867 | 92.43 | | ^1B1 | 2 | 0.3520506 | 9.57978 | 77266.175 | 92.66 | | ^1B1 | 3 | 0.3983965 | 10.84092 | 87437.924 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3138854 | 8.54126 | 68889.876 | 97.31 | | ^3B1 | 2 | 0.3481621 | 9.47397 | 76412.750 | 97.60 | | ^3B1 | 3 | 0.3967133 | 10.79512 | 87068.500 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3156714 | 8.58986 | 69281.867 | 92.43 | | ^1B2 | 2 | 0.3520506 | 9.57978 | 77266.175 | 92.66 | | ^1B2 | 3 | 0.3983965 | 10.84092 | 87437.924 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3138854 | 8.54126 | 68889.876 | 97.31 | | ^3B2 | 2 | 0.3481621 | 9.47397 | 76412.750 | 97.60 | | ^3B2 | 3 | 0.3967133 | 10.79512 | 87068.500 | 97.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4256827 | 11.58342 | 93426.551 | 92.89 | | ^1A2 | 2 | 0.4272887 | 11.62712 | 93779.037 | 93.06 | | ^1A2 | 3 | 0.4552141 | 12.38701 | 99907.948 | 92.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4225340 | 11.49774 | 92735.500 | 97.57 | | ^3A2 | 2 | 0.4268974 | 11.61647 | 93693.141 | 97.46 | | ^3A2 | 3 | 0.4555966 | 12.39741 | 99991.895 | 97.08 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6594904763 2 ^1A1 -106.5752174246 3 ^1A1 -106.5232358339 1 ^3A1 -106.6643887733 2 ^3A1 -106.5795614701 3 ^3A1 -106.5247267504 1 ^1B1 -106.5841389510 2 ^1B1 -106.5477597675 3 ^1B1 -106.5014138690 1 ^3B1 -106.5859249965 2 ^3B1 -106.5516482567 3 ^3B1 -106.5030970911 1 ^1B2 -106.5841389510 2 ^1B2 -106.5477597675 3 ^1B2 -106.5014138690 1 ^3B2 -106.5859249965 2 ^3B2 -106.5516482567 3 ^3B2 -106.5030970911 1 ^1A2 -106.4741276752 2 ^1A2 -106.4725216320 3 ^1A2 -106.4445962571 1 ^3A2 -106.4772763360 2 ^3A2 -106.4729130055 3 ^3A2 -106.4442137668 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14552.749 1463.182 Date and time (Linux) : Wed Oct 9 17:12:12 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 2 minutes 35 seconds Total wall time used in DALTON: 24 minutes 23 seconds Date and time (Linux) : Wed Oct 9 17:12:12 2019 Host name : nazare065.cluster