************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:12:42 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 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 0.99 seconds Total CPU time used in HERMIT: 1.02 seconds Total wall time used in HERMIT: 0.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:42 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.32 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.738767343 1.86D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.968109 @ MULPOP Li 0.81; F -0.81; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.855381814 7.53D-01 -1.17D-01 4 1 1 0 Virial theorem: -V/T = 2.003234 @ MULPOP Li 0.33; F -0.33; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.876093977 1.52D-01 -2.07D-02 4 1 1 0 Virial theorem: -V/T = 1.990765 @ MULPOP Li 0.37; F -0.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.878383983 3.25D-02 -2.29D-03 4 1 1 0 Virial theorem: -V/T = 1.992536 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 5 -106.878612272 7.95D-03 -2.28D-04 4 1 1 0 Virial theorem: -V/T = 1.992440 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 6 -106.878628229 1.59D-03 -1.60D-05 4 1 1 0 Virial theorem: -V/T = 1.992462 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 7 -106.878628781 2.46D-04 -5.52D-07 4 1 1 0 Virial theorem: -V/T = 1.992469 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 8 -106.878628789 3.31D-05 -7.98D-09 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 9 -106.878628789 6.01D-06 -1.58D-10 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 10 -106.878628789 1.05D-06 -5.16D-12 4 1 1 0 Virial theorem: -V/T = 1.992468 @ MULPOP Li 0.34; F -0.34; ----------------------------------------------------------------------------- @ 11 -106.878628789 3.39D-07 -9.95D-14 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.878628789127 3.39D-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 -26.12919728 -2.40366426 -1.41497697 -0.53328457 0.00818864 0.06049063 0.11497786 0.19306913 0.23756167 0.30437048 0.39190036 0.57676137 0.74704348 0.75111089 0.77125620 0.99679869 1.16241593 1.32258425 1.61120343 2.23699080 2.57411623 3.35400903 3.94929333 4.79382791 2 B1 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416 0.73664117 0.77431723 0.92850583 1.01659764 1.36300376 2.82108811 4.41627138 7.49598844 7.50850263 9.20054378 9.49826781 3 B2 -0.53110057 0.04160535 0.14941906 0.27601399 0.42002416 0.73664117 0.77431723 0.92850583 1.01659764 1.36300376 2.82108811 4.41627138 7.49598844 7.50850263 9.20054378 9.49826781 4 A2 0.23756167 0.74704348 0.77125620 2.57411623 7.49224361 9.12236099 E(LUMO) : 0.00818864 au (symmetry 1) - E(HOMO) : -0.53110057 au (symmetry 3) ------------------------------------------ gap : 0.53928920 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.577 0.074 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.878628789127 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.151356061854 @ Final gradient norm: 0.000000338995 Date and time (Linux) : Wed Oct 9 17:12:42 2019 Host name : nazare066.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 0.9734 0.1392 -0.0481 0.0300 0.0066 0.0486 2 Li :s 0.0003 0.0137 -0.4548 0.8142 -0.2292 -0.1730 0.8537 3 Li :s 0.0034 -0.0281 0.0679 -0.1686 0.4878 0.2088 0.9071 4 Li :s 0.0001 -0.0083 0.2206 -0.3995 -1.2127 -0.7756 -2.7780 5 Li :pz 0.0049 -0.0910 -0.5406 1.3517 0.1464 -0.4086 -0.8303 6 Li :pz -0.0028 0.0477 0.2817 -0.7604 -0.0127 0.9950 -0.4002 7 Li :pz -0.0019 0.0350 0.2071 -0.5144 0.4264 -1.1164 0.8036 8 Li :dxx -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298 9 Li :dyy -0.0003 0.0025 0.0233 -0.0410 -0.0213 0.0128 -0.0298 10 Li :dzz 0.0001 -0.0008 -0.0189 0.0595 -0.0272 -0.0387 -0.0922 11 Li :dxx -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023 12 Li :dyy -0.0005 0.0019 0.0219 -0.0317 0.0823 0.0320 0.3023 13 Li :dzz -0.0003 0.0030 0.0244 -0.0736 0.0575 0.1564 0.4676 14 Li :fxxz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223 15 Li :fyyz 0.0001 0.0017 0.0081 -0.0191 0.0031 -0.0270 0.0223 16 Li :fzzz 0.0001 0.0013 -0.0011 -0.0003 0.0023 -0.0270 0.0250 17 F :s 0.9945 -0.0024 0.0072 0.0050 -0.0004 -0.0058 -0.0080 18 F :s -0.0182 0.1137 -0.9433 -0.0225 0.0258 0.0338 -0.0241 19 F :s 0.0071 -0.0034 -0.0150 0.0315 -0.0037 0.0048 -0.0029 20 F :s -0.0028 0.0053 0.1535 -0.4267 0.0584 0.1147 0.1942 21 F :pz -0.0005 -0.0657 0.0299 -0.9555 0.0081 0.0290 0.0081 22 F :pz 0.0000 0.0005 0.0283 -0.0203 0.0029 0.0240 0.0074 23 F :pz 0.0009 0.0074 -0.0259 0.0381 -0.0112 -0.0588 -0.1262 27 F :dxx 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053 28 F :dyy 0.0030 -0.0029 -0.0127 0.0223 -0.0042 0.0005 -0.0053 29 F :dzz 0.0029 0.0034 -0.0196 0.0350 -0.0014 0.0038 -0.0009 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0853 -0.0000 -0.0521 -0.1199 0.1798 -0.0000 0.0105 2 Li :s 0.7677 -0.0000 -0.0326 0.4241 0.5052 -0.0000 0.1393 3 Li :s 0.4979 0.0000 -0.2856 0.2460 -0.6843 0.0000 -0.6747 4 Li :s -1.4951 -0.0000 -0.4739 1.7043 -1.1244 0.0000 -0.2669 5 Li :pz -0.8422 0.0000 -1.7194 -0.5336 -2.0369 -0.0000 0.1073 6 Li :pz 1.9279 -0.0000 2.5468 1.1360 2.5211 -0.0000 0.4903 7 Li :pz -0.4165 -0.0000 0.0514 -0.0869 0.3368 0.0000 -0.2020 8 Li :dxx -0.0940 -0.1276 0.1647 0.0903 -0.3822 0.5945 0.1766 9 Li :dyy -0.0940 0.1276 0.1647 0.0903 -0.3822 -0.5945 0.1766 10 Li :dzz -0.0307 0.0000 -0.1447 0.3657 0.0608 0.0000 -0.1563 11 Li :dxx 0.4052 0.5855 -0.1091 -0.6704 0.5471 -0.3793 -0.0051 12 Li :dyy 0.4052 -0.5855 -0.1091 -0.6704 0.5471 0.3793 -0.0051 13 Li :dzz -0.2195 -0.0000 0.8640 -0.8910 0.0505 0.0000 0.4210 14 Li :fxxz -0.0861 -0.0208 -0.0511 -0.1169 -0.2434 -0.2907 -0.4844 15 Li :fyyz -0.0861 0.0208 -0.0511 -0.1169 -0.2434 0.2907 -0.4844 16 Li :fzzz -0.0929 0.0000 -0.0796 -0.1090 -0.2866 0.0000 0.2220 17 F :s -0.0089 -0.0000 -0.0331 0.0186 -0.0144 0.0000 -0.0036 18 F :s -0.1291 0.0000 -0.2692 0.1177 0.1628 0.0000 0.0487 19 F :s -0.0520 0.0000 0.1025 0.0075 -0.1172 0.0000 -0.0891 20 F :s 0.3545 -0.0000 -0.2964 -0.4625 1.3008 -0.0000 0.0811 21 F :pz 0.0131 -0.0000 -0.2079 0.0130 -0.1980 0.0000 -0.1170 22 F :pz 0.0756 0.0000 0.1201 -0.0301 0.1301 -0.0000 0.0699 23 F :pz 0.0068 -0.0000 -0.3954 0.3261 -0.0193 0.0000 -0.4708 24 F :dxx -0.0039 -0.0001 0.0131 -0.0016 -0.0100 -0.0012 -0.0080 25 F :dyy -0.0039 0.0001 0.0131 -0.0016 -0.0100 0.0012 -0.0080 26 F :dzz -0.0040 -0.0000 0.0108 0.0001 -0.0062 -0.0000 -0.0065 27 F :dxx -0.0365 0.0071 0.0684 0.0141 -0.0969 0.0086 -0.0798 28 F :dyy -0.0365 -0.0071 0.0684 0.0141 -0.0969 -0.0086 -0.0798 29 F :dzz -0.0489 0.0000 0.0837 -0.0017 -0.0951 0.0000 -0.0521 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 0.0000 2 Li :px 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000 3 Li :px 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 -0.0000 4 Li :dxz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000 5 Li :dxz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000 6 Li :fxxx 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041 7 Li :fxyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124 8 Li :fxzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000 9 F :px -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 0.0000 10 F :px -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 -0.0000 11 F :px -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 -0.0000 13 F :dxz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 -0.0000 14 F :fxxx 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001 15 F :fxyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002 16 F :fxzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000 Orbital 8 9 10 11 1 Li :px 1.5564 -7.0426 -4.4162 -5.4854 2 Li :px 0.4972 2.9847 2.5566 2.8521 3 Li :px -0.9662 2.9077 1.6400 2.1120 4 Li :dxz -1.5698 -1.5774 -1.4976 -1.2824 5 Li :dxz 0.3893 0.3273 -0.3331 0.1768 6 Li :fxxx -0.2446 0.3695 0.0018 0.1226 7 Li :fxyy -0.2446 0.3695 0.0018 0.1226 8 Li :fxzz -0.9243 -0.4134 -0.8134 -0.3249 9 F :px 0.2264 0.3304 -0.1277 -0.3194 10 F :px 0.0123 0.1012 -1.6699 0.1173 11 F :px 1.2572 1.3564 3.8255 1.8832 12 F :dxz 0.0055 0.0195 0.0119 0.0023 13 F :dxz -0.0591 -0.0162 0.0656 -1.1524 14 F :fxxx -0.0028 -0.0085 0.1089 -0.0177 15 F :fxyy -0.0028 -0.0085 0.1089 -0.0177 16 F :fxzz -0.0016 -0.0081 0.1086 -0.0117 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.4860 -0.2055 -0.0831 0.5832 -3.5277 0.2716 -0.0000 2 Li :py 0.1987 0.5616 1.8752 -1.3191 3.7052 -0.1867 -0.0000 3 Li :py 0.1950 -1.1703 -1.0038 0.1746 0.7262 -0.0933 0.0000 4 Li :dyz -0.0343 -0.0187 0.0392 0.2913 0.2690 -0.5836 0.0000 5 Li :dyz -0.0184 0.1042 -0.3977 -1.1405 -0.3816 0.5676 -0.0000 6 Li :fxxy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 0.6124 7 Li :fyyy 0.0073 -0.0198 -0.0662 0.0397 -0.2121 -0.1231 -0.2041 8 Li :fyzz -0.0017 -0.0199 -0.0695 0.0965 -0.1754 0.6571 -0.0000 9 F :py -0.8915 0.0628 -0.1275 0.2404 0.2594 0.0273 -0.0000 10 F :py -0.0252 0.0075 -0.0285 -0.1442 -0.1023 -0.0223 0.0000 11 F :py -0.0240 0.0104 -0.0040 0.1019 0.1571 -0.4468 0.0000 13 F :dyz 0.0211 -0.0015 0.0060 0.0055 0.0285 0.0262 0.0000 14 F :fxxy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 0.0002 15 F :fyyy 0.0016 -0.0006 0.0021 0.0109 0.0077 0.0025 -0.0001 16 F :fyzz -0.0008 -0.0005 0.0014 0.0117 0.0069 0.0027 0.0000 Orbital 8 9 10 11 1 Li :py 1.5564 -7.0426 -4.4162 -5.4854 2 Li :py 0.4972 2.9847 2.5566 2.8521 3 Li :py -0.9662 2.9077 1.6400 2.1120 4 Li :dyz -1.5698 -1.5774 -1.4976 -1.2824 5 Li :dyz 0.3893 0.3273 -0.3331 0.1768 6 Li :fxxy -0.2446 0.3695 0.0018 0.1226 7 Li :fyyy -0.2446 0.3695 0.0018 0.1226 8 Li :fyzz -0.9243 -0.4134 -0.8134 -0.3249 9 F :py 0.2264 0.3304 -0.1277 -0.3194 10 F :py 0.0123 0.1012 -1.6699 0.1173 11 F :py 1.2572 1.3564 3.8255 1.8832 12 F :dyz 0.0055 0.0195 0.0119 0.0023 13 F :dyz -0.0591 -0.0162 0.0656 -1.1524 14 F :fxxy -0.0028 -0.0085 0.1089 -0.0177 15 F :fyyy -0.0028 -0.0085 0.1089 -0.0177 16 F :fyzz -0.0016 -0.0081 0.1086 -0.0117 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2551 -1.1890 0.8321 -0.3005 0.0633 0.1105 2 Li :dxy 1.1710 0.7587 -0.4835 0.1071 -0.0391 -0.0374 3 Li :fxyz -0.0417 0.5815 0.8165 -0.3036 0.0203 0.1147 4 F :dxy -0.0001 0.0023 0.0157 -0.0080 -0.0290 1.1709 5 F :dxy 0.0143 -0.0172 -0.0042 1.0725 0.0036 -0.6403 6 F :fxyz -0.0011 0.0014 0.0007 -0.0036 1.0008 0.0311 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 17:12:42 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1292 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4037 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.1507939877538149 Iter. 1: Coupled cluster CC2 energy : -107.1506651013651350 Iter. 2: Coupled cluster CC2 energy : -107.1533480902855757 Iter. 3: Coupled cluster CC2 energy : -107.1541590961394945 Iter. 4: Coupled cluster CC2 energy : -107.1540362581605024 Iter. 5: Coupled cluster CC2 energy : -107.1540262210827734 Iter. 6: Coupled cluster CC2 energy : -107.1540434541850999 Iter. 7: Coupled cluster CC2 energy : -107.1540446238392690 Iter. 8: Coupled cluster CC2 energy : -107.1540435153987261 Iter. 9: Coupled cluster CC2 energy : -107.1540436351240970 Iter. 10: Coupled cluster CC2 energy : -107.1540436838345016 Iter. 11: Coupled cluster CC2 energy : -107.1540436988117762 Iter. 12: Coupled cluster CC2 energy : -107.1540436958606506 CC2 energy converged to within 0.10D-07 is -107.154043695861 Final 2-norm of the CC vector function: 1.45010945D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total MP2 energy: -107.1507939878 Total CC2 energy: -107.1540436959 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425190159 6.5992781192 2 0.3237449611 8.8095485223 3 0.3415798809 9.2948613767 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.911524679984311 @@ 1 2 -106.830298734768746 @@ 1 3 -106.812463814992057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7762 % Double Excitation Contribution : 7.2238 % ||T1||/||T2|| : 3.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.838444 | | 1 1 | 2 2 | 30 | | 0.299984 | | 1 1 | 3 2 | 31 | | -0.293778 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.065992 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.061781 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060737 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.062920 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.061781 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060737 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.062920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192641 Printed all double excitations greater than 0.053754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7585 % Double Excitation Contribution : 7.2415 % ||T1||/||T2|| : 3.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.243881 | | 1 1 | 2 2 | 30 | | -0.838146 | | 1 1 | 3 2 | 31 | | -0.298562 | | 1 1 | 4 2 | 32 | | 0.194904 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.075971 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.056842 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065916 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.055292 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.056842 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065916 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3930 % Double Excitation Contribution : 6.6070 % ||T1||/||T2|| : 3.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.608774 | | 2 2 | 2 1 | 58 | | -0.286759 | | 3 3 | 1 1 | 72 | | -0.608774 | | 3 3 | 2 1 | 73 | | 0.286759 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061623 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061623 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051408 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417495738 6.5783405363 2 0.3210838589 8.7371362477 3 0.3351082781 9.1187601086 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.912294122020981 @@ 1 2 -106.832959836976798 @@ 1 3 -106.818935417712922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1358 % Double Excitation Contribution (+/-): 1.0330 % / 1.8312 % ||T1||/||T2|| : 5.8236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.852229 | | 1 1 | 2 2 | 30 | | 0.316575 | | 1 1 | 3 2 | 31 | | -0.296733 | | 1 1 | 4 2 | 32 | | -0.203533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.008415 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.008431 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.013947 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.008495 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.008130 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.007391 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008166 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010521 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012253 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.013025 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.010475 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.008469 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010442 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008104 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.032791 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019256 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007068 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023918 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.014370 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.015504 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.019076 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.012651 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007911 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.010947 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.008324 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.009443 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008710 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007041 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008581 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.015825 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018522 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.026994 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.031455 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.028099 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030812 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.028341 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.031990 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.013194 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015169 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.020201 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.021837 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.022323 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.023809 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.007695 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.007782 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.007956 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.010445 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.009597 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.010969 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.009048 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.010809 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007027 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.007599 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.008136 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008648 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.008702 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010844 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.007820 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.008514 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.010509 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.012354 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.007899 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.008375 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007296 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008581 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.015825 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018522 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.026994 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.031455 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.028099 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030812 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.028341 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.031990 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.013194 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015169 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.020201 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.021837 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.022323 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.023809 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.007695 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.007782 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.007956 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.010445 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.009597 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.010969 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.009048 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.010809 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007027 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.007599 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.008136 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008648 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.008702 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010844 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.007820 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.008514 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.010509 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.012354 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.007899 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.008375 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.006770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1499 % Double Excitation Contribution (+/-): 1.0545 % / 1.7956 % ||T1||/||T2|| : 5.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.257157 | | 1 1 | 2 2 | 30 | | -0.840461 | | 1 1 | 3 2 | 31 | | -0.314060 | | 1 1 | 4 2 | 32 | | 0.200922 | | 1 1 | 6 2 | 34 | | 0.212877 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 1 | 34 2 | (+) 563 | 0.007603 | | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | -0.008346 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.013675 | | 1 1 1 1 | 15 2 2 1 | 43 2 | (+) 905 | -0.007984 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008324 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | 0.007376 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.008011 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.010296 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.011841 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.012831 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.009648 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.008237 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.009579 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.011727 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.007753 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | 0.008940 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.033379 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.018440 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.008981 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022171 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.017821 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.016342 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.017792 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010970 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.007805 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011543 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008408 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.007067 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.008551 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006764 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.009931 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011009 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010503 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010121 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.009844 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.010659 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006964 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.007167 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.007605 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.016451 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.017383 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.026308 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.028300 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.029210 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.032817 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.025026 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.027578 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.014530 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.016614 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.017509 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.019423 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.023626 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.025013 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.007590 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.007659 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.009607 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010594 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.011004 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011390 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.009751 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.010639 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006794 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007381 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.008539 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.009029 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006801 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.008551 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006764 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.009931 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011009 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010503 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010121 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.009844 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.010659 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006964 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.007167 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.007605 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.016451 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.017383 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.026308 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.028300 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.029210 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.032817 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.025026 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.027578 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.014530 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.016614 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.017509 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.019423 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.023626 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.025013 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.007590 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.007659 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.009607 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010594 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.011004 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011390 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.009751 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.010639 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006794 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007381 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.008539 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.009029 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.006753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7717 % Double Excitation Contribution (+/-): 0.8699 % / 1.3583 % ||T1||/||T2|| : 6.6241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.592244 | | 2 2 | 2 1 | 58 | | -0.324087 | | 3 3 | 1 1 | 72 | | 0.592244 | | 3 3 | 2 1 | 73 | | -0.324087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006482 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007181 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007408 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.006756 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009343 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006378 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.009264 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018612 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.020108 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007960 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008475 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.010615 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.010904 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.011555 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.011928 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | 0.006186 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.006246 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008546 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.009112 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009055 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010008 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009767 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010114 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.006172 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006482 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007181 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007408 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.006756 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009343 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006378 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.009264 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018612 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.020108 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007960 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008475 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010615 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.010904 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.011555 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.011928 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | 0.006186 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006246 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.008546 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.009112 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009055 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010008 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009767 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010114 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.006172 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016950 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023544 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021774 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010782 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015415 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019000 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008738 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010078 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008743 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009382 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.023143 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023805 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014663 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.021013 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020426 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018615 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018771 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008888 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009723 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011767 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013353 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014867 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016644 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023805 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014663 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017972 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010138 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007539 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010987 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008637 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006060 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007556 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006459 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008116 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.021013 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020426 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010138 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007539 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018615 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018771 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010987 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008637 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008888 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009723 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011767 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013353 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006060 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007556 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014867 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016644 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006459 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008116 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016950 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023544 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021774 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010782 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.015415 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019000 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008738 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010078 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008743 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009382 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006168 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006730 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006730 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006168 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006730 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.005971 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722876238 7.4093231463 2 0.3133731233 8.5273164595 3 0.3534096430 9.6167655790 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.881756072081203 @@ 2 2 -106.840670572550849 @@ 2 3 -106.800634052866386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0568 % Double Excitation Contribution : 6.9432 % ||T1||/||T2|| : 3.6609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.839094 | | 1 2 | 2 1 | 32 | | 0.308682 | | 1 2 | 3 1 | 33 | | -0.283930 | | 1 2 | 4 1 | 34 | | -0.199212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072243 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.067514 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.070420 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059892 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.058308 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.054195 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.059942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192932 Printed all double excitations greater than 0.052700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7454 % Double Excitation Contribution : 7.2546 % ||T1||/||T2|| : 3.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.862562 | | 2 1 | 2 2 | 17 | | -0.396096 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064601 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.067771 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061711 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062361 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066541 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060915 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.071481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1825 % Double Excitation Contribution : 6.8175 % ||T1||/||T2|| : 3.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.256221 | | 1 2 | 2 1 | 32 | | 0.833940 | | 1 2 | 3 1 | 33 | | 0.304901 | | 1 2 | 4 1 | 34 | | -0.200461 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.060298 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063211 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.075138 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.060057 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054484 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054630 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.063399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052221 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2710792118 7.3764405837 2 0.3122400359 8.4964835839 3 0.3512741057 9.5586546530 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.882964484057439 @@ 2 2 -106.841803659914689 @@ 2 3 -106.802769590170115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5673 % Double Excitation Contribution (+/-): 0.7586 % / 1.6741 % ||T1||/||T2|| : 6.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.849441 | | 1 2 | 2 1 | 32 | | 0.329959 | | 1 2 | 3 1 | 33 | | -0.284423 | | 1 2 | 4 1 | 34 | | -0.220083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032357 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.033567 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.9951 % / 1.8369 % ||T1||/||T2|| : 5.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.874589 | | 2 1 | 2 2 | 17 | | -0.416318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.033935 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.7898 % / 1.7148 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.288539 | | 1 2 | 2 1 | 32 | | 0.834258 | | 1 2 | 3 1 | 33 | | 0.310178 | | 1 2 | 4 1 | 34 | | -0.222359 | | 1 2 | 6 1 | 36 | | -0.203543 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.034570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722876238 7.4093231463 2 0.3133731233 8.5273164595 3 0.3534096430 9.6167655790 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.881756072081188 @@ 3 2 -106.840670572550849 @@ 3 3 -106.800634052866371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0568 % Double Excitation Contribution : 6.9432 % ||T1||/||T2|| : 3.6609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.839094 | | 1 3 | 2 1 | 38 | | 0.308682 | | 1 3 | 3 1 | 39 | | -0.283930 | | 1 3 | 4 1 | 40 | | -0.199212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059892 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.058308 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.059942 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072243 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.067514 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.070420 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.054195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.192932 Printed all double excitations greater than 0.052700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7454 % Double Excitation Contribution : 7.2546 % ||T1||/||T2|| : 3.5755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.862562 | | 3 1 | 2 2 | 17 | | -0.396096 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062361 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066541 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060915 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064601 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.067771 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061711 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.071481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1825 % Double Excitation Contribution : 6.8175 % ||T1||/||T2|| : 3.6970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.256221 | | 1 3 | 2 1 | 38 | | 0.833940 | | 1 3 | 3 1 | 39 | | 0.304901 | | 1 3 | 4 1 | 40 | | -0.200461 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.060298 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054630 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.063399 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063211 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.075138 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.060057 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193062 Printed all double excitations greater than 0.052221 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2710792118 7.3764405837 2 0.3122400359 8.4964835839 3 0.3512741057 9.5586546530 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.882964484057425 @@ 3 2 -106.841803659914689 @@ 3 3 -106.802769590170115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5673 % Double Excitation Contribution (+/-): 0.7586 % / 1.6741 % ||T1||/||T2|| : 6.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.849441 | | 1 3 | 2 1 | 38 | | 0.329959 | | 1 3 | 3 1 | 39 | | -0.284423 | | 1 3 | 4 1 | 40 | | -0.220083 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032357 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.033567 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.9951 % / 1.8369 % ||T1||/||T2|| : 5.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.874589 | | 3 1 | 2 2 | 17 | | -0.416318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.033935 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4953 % Double Excitation Contribution (+/-): 0.7898 % / 1.7148 % ||T1||/||T2|| : 6.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.288539 | | 1 3 | 2 1 | 38 | | 0.834258 | | 1 3 | 3 1 | 39 | | 0.310178 | | 1 3 | 4 1 | 40 | | -0.222359 | | 1 3 | 6 1 | 42 | | -0.203543 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.034570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031652 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3415798110 9.2948594768 2 0.3428238890 9.3287125606 3 0.4204436070 11.4408525296 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.812463884811720 @@ 4 2 -106.811219806836831 @@ 4 3 -106.733600088827927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1028 % Double Excitation Contribution : 6.8972 % ||T1||/||T2|| : 3.6740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.607808 | | 2 3 | 2 1 | 29 | | -0.286301 | | 3 2 | 1 1 | 13 | | 0.607845 | | 3 2 | 2 1 | 14 | | -0.286319 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012706 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012704 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013830 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013505 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013503 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013829 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016004 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.021632 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030954 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.038418 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.028955 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020007 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021951 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014309 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.015470 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.041862 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.022839 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.024771 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.018995 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020720 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.020879 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012752 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.044031 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045999 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041021 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020101 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026948 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.033754 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015269 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011422 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.014186 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.020839 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017559 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020163 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012584 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013336 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010852 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013516 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015445 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.019342 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013172 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010852 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013516 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015446 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.019344 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013173 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.032177 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.049524 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.051876 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.046839 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015312 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.022470 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016004 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.041858 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022839 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.024770 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.018994 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020719 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.049520 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.051871 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.046837 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021632 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.030953 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038416 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015268 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011421 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015312 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022470 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.020007 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021950 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014308 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015469 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.020878 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.012751 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028955 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.044027 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045996 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041019 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020100 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026947 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.033752 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.032178 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.014186 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.020838 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017559 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020161 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012583 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.192980 Printed all double excitations greater than 0.010505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3088 % Double Excitation Contribution : 6.6912 % ||T1||/||T2|| : 3.7343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.610127 | | 2 3 | 2 1 | 29 | | -0.283509 | | 3 2 | 1 1 | 13 | | -0.610094 | | 3 2 | 2 1 | 14 | | 0.283496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012760 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012760 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013888 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013888 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013889 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013889 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.016092 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.021707 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031039 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.038557 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.028553 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019049 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021206 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.014090 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015251 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.042066 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.022941 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.024873 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.019079 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.020808 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.020963 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012800 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043787 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.046069 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.041216 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020255 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027244 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.034042 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.015091 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011306 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013341 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.019645 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017263 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019685 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.012822 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013413 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010895 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013574 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015509 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.019423 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013225 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010894 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013574 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015508 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.019422 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013225 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.028553 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.048197 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.051690 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.046735 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.019645 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016094 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042068 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.022941 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.024874 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.019080 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020810 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.048200 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.051692 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.046736 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.021708 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031041 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038560 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015093 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011306 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019647 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019051 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021208 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014090 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015251 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.020965 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.012801 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.028556 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043790 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.046071 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041217 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020256 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027246 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.034044 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028556 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013341 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019647 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.017265 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019687 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012822 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.193193 Printed all double excitations greater than 0.010347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0278 % Double Excitation Contribution : 6.9722 % ||T1||/||T2|| : 3.6528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.291100 | | 2 3 | 2 1 | 29 | | 0.596299 | | 3 2 | 1 1 | 13 | | 0.291116 | | 3 2 | 2 1 | 14 | | 0.596328 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012382 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012381 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013585 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013047 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013047 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013584 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011907 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015327 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020583 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015733 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.047174 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.047232 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019547 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.030730 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.036021 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.011934 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011871 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.023983 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011752 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.012255 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011222 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011269 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.019952 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025761 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.019180 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.011001 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013324 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018316 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.014229 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038014 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.022112 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.024518 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.016519 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019308 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.020614 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.023352 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045255 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.041317 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042406 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017972 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.026984 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.031508 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011472 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011884 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017658 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023413 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028914 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.022683 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012852 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014871 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.018575 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.013002 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.013143 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.026380 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050034 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.023985 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011751 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.012252 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011220 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011268 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023410 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028916 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.022684 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011903 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015323 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020583 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.014229 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038009 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.022110 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.024517 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.026381 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050029 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.047168 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.047226 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019545 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.030729 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.036020 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.011934 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011870 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015730 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012852 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014871 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.018575 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.016518 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019308 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.020613 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.013143 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.019949 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025762 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.019181 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010998 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013320 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018315 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017655 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.013002 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.023354 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045251 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.041312 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042401 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017971 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.026983 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.031507 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011471 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.010562 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395226364 9.2388809082 2 0.3425104305 9.3201829191 3 0.4185349039 11.3889140762 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.814521059418240 @@ 4 2 -106.811533265402701 @@ 4 3 -106.735508791928709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6339 % Double Excitation Contribution (+/-): 0.7031 % / 1.6630 % ||T1||/||T2|| : 6.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.612099 | | 2 3 | 2 1 | 29 | | -0.305879 | | 3 2 | 1 1 | 13 | | 0.612020 | | 3 2 | 2 1 | 14 | | -0.305838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006390 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006390 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006784 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006953 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006953 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006785 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007269 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008016 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010876 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015615 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019344 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012342 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010174 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011166 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007737 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008332 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019319 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020978 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010937 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011460 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011925 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012435 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008856 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009521 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009431 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010395 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010146 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010485 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006406 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014689 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021044 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020164 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022748 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018339 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020427 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009762 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010108 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012915 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013600 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016143 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016995 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007452 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008116 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009093 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006968 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008864 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008086 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010204 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006913 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006819 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007208 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007188 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006785 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007415 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007755 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007008 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009713 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006618 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006784 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007414 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007755 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007007 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009712 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006618 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013959 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023799 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025698 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023346 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009977 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007270 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008017 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019321 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020980 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010939 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011461 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.011926 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.012437 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008857 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009522 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009432 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010396 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023802 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025702 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023350 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010877 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015617 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019347 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007453 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008117 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009979 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010177 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011168 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007738 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008333 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010147 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010486 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006407 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012343 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022751 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020430 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010110 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013601 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016997 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013961 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014691 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009094 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008866 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010206 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006819 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007189 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020166 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006969 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018342 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008087 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009763 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012917 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006914 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.016145 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.006153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5102 % Double Excitation Contribution (+/-): 0.7346 % / 1.7552 % ||T1||/||T2|| : 6.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.622697 | | 2 3 | 2 1 | 29 | | 0.291203 | | 3 2 | 1 1 | 13 | | 0.622838 | | 3 2 | 2 1 | 14 | | -0.291265 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006513 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006511 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006921 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006921 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006919 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006919 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007443 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008209 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011121 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015958 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019762 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012914 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010114 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011011 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007459 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007977 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019764 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021462 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011179 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011707 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012169 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012693 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.009053 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009735 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009636 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010618 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010353 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010698 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006533 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.015504 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021772 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021068 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023358 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019063 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020865 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010168 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010291 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013299 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013786 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.016559 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017284 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007105 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007752 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009259 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006985 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008538 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008244 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009981 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006891 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006358 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006991 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006747 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006925 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007562 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007912 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.007148 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009909 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006748 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006927 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007564 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007914 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007149 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009911 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006749 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016220 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.025160 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026520 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024017 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007411 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010911 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007442 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008207 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.019760 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.021458 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011175 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011703 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012166 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012690 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.009051 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009732 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009634 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010616 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.025156 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026515 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024011 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011118 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.015954 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019758 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007103 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007751 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007411 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010909 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010112 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011008 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007458 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.007975 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010351 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010696 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006531 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012911 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021768 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.023354 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.020860 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010289 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013782 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017280 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.016216 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.015500 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009257 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008536 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009979 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006357 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.006745 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021064 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006984 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019059 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008242 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010166 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013296 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006890 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.016556 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.006312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4741 % Double Excitation Contribution (+/-): 0.7815 % / 1.7444 % ||T1||/||T2|| : 6.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.316030 | | 2 3 | 2 1 | 29 | | 0.597771 | | 3 2 | 1 1 | 13 | | 0.316181 | | 3 2 | 2 1 | 14 | | 0.598048 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006523 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006796 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006792 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006520 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006430 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008284 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011109 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007414 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023572 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022570 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009830 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015453 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.018052 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011993 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012965 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006395 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006384 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006685 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022529 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013033 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012834 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013924 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011674 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010974 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007198 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008973 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009880 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006509 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007123 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017463 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018964 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.010352 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.011020 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.011676 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.012220 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007638 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.008256 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008717 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009642 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009947 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010296 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013241 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018986 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019298 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020638 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015171 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020149 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009018 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009043 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013102 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013578 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015056 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015783 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008449 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014886 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015635 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012854 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006419 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007145 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007419 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.006696 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009276 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006495 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.006555 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014761 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021390 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011988 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012959 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006393 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006380 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006682 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014877 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015628 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012850 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006427 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008280 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011103 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006508 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.007122 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017453 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018953 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.010346 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.011014 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.011671 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.012216 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014761 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021381 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023558 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022556 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009826 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015447 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.018045 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007408 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006417 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007143 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007417 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.006693 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009272 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007635 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.008253 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008714 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009639 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009943 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010292 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.006552 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013025 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013918 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010970 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007194 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009875 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008442 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006492 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022521 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013240 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018979 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020626 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020137 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009039 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013573 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015778 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012828 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019287 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011670 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015161 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009014 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013097 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008968 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.006357 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.1540436958606506 Iter. 1: Coupled cluster CCSD energy : -107.1456733078338175 Iter. 2: Coupled cluster CCSD energy : -107.1483591205114863 Iter. 3: Coupled cluster CCSD energy : -107.1495768640654234 Iter. 4: Coupled cluster CCSD energy : -107.1494803287302062 Iter. 5: Coupled cluster CCSD energy : -107.1494601643020843 Iter. 6: Coupled cluster CCSD energy : -107.1494561313333520 Iter. 7: Coupled cluster CCSD energy : -107.1494506480091076 Iter. 8: Coupled cluster CCSD energy : -107.1494485581337273 Iter. 9: Coupled cluster CCSD energy : -107.1494493904785372 Iter. 10: Coupled cluster CCSD energy : -107.1494494533538386 Iter. 11: Coupled cluster CCSD energy : -107.1494495717335553 Iter. 12: Coupled cluster CCSD energy : -107.1494496019427345 Iter. 13: Coupled cluster CCSD energy : -107.1494495783801000 Iter. 14: Coupled cluster CCSD energy : -107.1494495608533839 Iter. 15: Coupled cluster CCSD energy : -107.1494495597446388 CCSD energy converged to within 0.10D-07 is -107.149449559745 Final 2-norm of the CC vector function: 6.85065479D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1540436959 Total CCSD energy: -107.1494495597 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2797700270 7.6129296961 2 0.3624743526 9.8634288753 3 0.3678843732 10.0106430238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.869679532709000 @@ 1 2 -106.786975207129302 @@ 1 3 -106.781565186553223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4990 % Double Excitation Contribution : 4.5010 % ||T1||/||T2|| : 4.6062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.824183 | | 1 1 | 2 2 | 30 | | 0.335327 | | 1 1 | 3 2 | 31 | | -0.304128 | | 1 1 | 4 2 | 32 | | -0.227021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.043964 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.043640 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.043640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5954 % Double Excitation Contribution : 4.4046 % ||T1||/||T2|| : 4.6587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.275696 | | 1 1 | 2 2 | 30 | | -0.801418 | | 1 1 | 3 2 | 31 | | -0.348631 | | 1 1 | 4 2 | 32 | | 0.205103 | | 1 1 | 6 2 | 34 | | 0.219227 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.050934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5740 % Double Excitation Contribution : 4.4260 % ||T1||/||T2|| : 4.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.584175 | | 2 2 | 2 1 | 58 | | -0.334483 | | 3 3 | 1 1 | 72 | | -0.584175 | | 3 3 | 2 1 | 73 | | 0.334483 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.042398 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.042398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042076 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776888506 7.5562980055 2 0.3557879471 9.6814825271 3 0.3594965131 9.7823977409 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.871760709109054 @@ 1 2 -106.793661612598243 @@ 1 3 -106.789953046616802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3931 % Double Excitation Contribution (+/-): 0.4748 % / 1.1321 % ||T1||/||T2|| : 7.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.827243 | | 1 1 | 2 2 | 30 | | 0.353638 | | 1 1 | 3 2 | 31 | | -0.304632 | | 1 1 | 4 2 | 32 | | -0.240381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005725 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005714 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010006 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005742 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.008441 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006067 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006651 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.006565 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.008124 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010244 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010497 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.008952 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007222 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005755 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.021521 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.013808 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.006126 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.018746 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.013384 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012979 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.016407 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.010838 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.007009 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.008573 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.006057 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007681 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.006105 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005551 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.006832 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.007356 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.005266 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.007422 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.006681 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006150 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005175 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009380 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.008262 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.010334 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015119 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018853 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.016879 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.020413 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.017992 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022116 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009275 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012217 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.014622 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.017817 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.015958 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.019531 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005585 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006416 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005474 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007832 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.006959 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.008898 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006780 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.009087 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005484 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.005821 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.007339 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.006899 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.008520 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005703 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.007430 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005407 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006753 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007520 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009371 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006414 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.007594 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.005081 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006541 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005220 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.005854 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.006415 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | 0.005422 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | -0.005490 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009380 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.008262 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.010334 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015119 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018853 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.016879 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.020413 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.017992 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022116 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009275 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012217 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.014622 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.017817 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.015958 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.019531 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005585 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006416 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005474 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007832 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.006959 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.008898 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006780 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.009087 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005484 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.005821 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.007339 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.006899 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.008520 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005703 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.007430 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005407 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006753 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007520 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009371 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006414 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.007594 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.005081 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006541 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005220 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.005854 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.006415 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | 0.005422 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | -0.005490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.005071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.4870 % / 0.8792 % ||T1||/||T2|| : 8.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | 0.495784 | | 1 1 | 3 2 | 31 | | 0.238015 | | 2 2 | 1 1 | 57 | | 0.432680 | | 2 2 | 2 1 | 58 | | -0.291529 | | 3 3 | 1 1 | 72 | | 0.432680 | | 3 3 | 2 1 | 73 | | -0.291529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.005869 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.005398 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.004857 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.005745 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.006415 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012656 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.007708 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.010590 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.009989 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.008195 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.009019 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.005740 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.006002 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.005249 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.005746 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.005857 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007561 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010362 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.008473 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011137 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.012070 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010040 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.011017 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.006416 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.007930 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007706 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.009283 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.010191 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.012410 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.005192 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005644 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.005679 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.004816 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.006028 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.004723 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.004898 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.005869 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009279 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.007536 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007220 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.005394 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.004757 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005230 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.005631 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005655 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006512 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.005386 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.004876 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.005694 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005223 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.005716 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.005746 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.005857 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007561 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010362 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.008473 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011137 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.012070 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010040 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.011017 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.006416 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.007930 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007706 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.009283 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.010191 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.012410 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.005192 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005644 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.005679 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.004816 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.006028 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.004723 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.004898 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.005869 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.009279 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.007536 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007220 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.005394 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.004757 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005230 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.005631 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005655 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006512 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.005386 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.004876 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.005694 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005223 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.005716 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007411 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.011772 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.012191 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.007133 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.010606 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.013038 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.005545 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006823 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007258 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.008035 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.009398 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011325 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005922 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010557 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.009397 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.010015 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.009489 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.004998 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.005649 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.006882 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.008001 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.008444 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.009978 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011325 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005922 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011400 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007821 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008579 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.005347 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.005276 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.005539 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.005191 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006012 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010557 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.009397 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007821 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005423 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.010015 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.009489 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008579 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.005347 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.005116 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.004998 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.005649 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.006882 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.008001 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.005276 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.005539 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.008444 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.009978 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.005191 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006012 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007411 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.011772 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.012191 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.007133 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.010606 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.013038 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.005545 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006823 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.007258 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.008035 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.004915 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.005355 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.005355 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.004915 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.005355 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.005355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.004675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.4439 % / 1.0299 % ||T1||/||T2|| : 8.1763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.253476 | | 1 1 | 2 2 | 30 | | -0.630055 | | 1 1 | 3 2 | 31 | | -0.286138 | | 2 2 | 1 1 | 57 | | 0.338073 | | 2 2 | 2 1 | 58 | | -0.228237 | | 3 3 | 1 1 | 72 | | 0.338073 | | 3 3 | 2 1 | 73 | | -0.228237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.007651 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.006636 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | 0.004945 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.004940 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.006230 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | -0.007492 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.008119 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | -0.006094 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | -0.005376 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007201 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.005955 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005067 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.016346 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.010036 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | -0.005532 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.013468 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.012679 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.010532 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.011639 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.007067 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.005320 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.007186 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.006373 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.005075 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.005517 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005040 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | -0.007103 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005913 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.005293 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.005952 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.005971 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006443 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006702 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005056 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.005493 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005869 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.009987 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009805 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.014457 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.013009 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017208 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.011434 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014910 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | 0.007853 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.010284 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.008912 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.011774 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.013593 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.016010 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.004858 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005440 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006108 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.006209 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007382 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.006216 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007019 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.005696 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | -0.005915 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006931 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.005142 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009420 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007640 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007150 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.005385 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.004870 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005185 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | -0.007103 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005913 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.005293 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.005952 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.005971 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006443 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006702 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005056 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.005493 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005869 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.009987 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009805 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.014457 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.013009 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017208 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.011434 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014910 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | 0.007853 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.010284 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.008912 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.011774 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.013593 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.016010 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.004858 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005440 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006108 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.006209 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007382 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.006216 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007019 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.005696 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | -0.005915 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006931 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.005142 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009420 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007640 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007150 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.005385 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.004870 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005185 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.005777 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.009445 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.009529 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.005584 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.008284 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.010258 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.005372 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.005709 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.006417 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.007327 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.008832 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.008047 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.007529 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.007790 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007425 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.005344 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006254 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.006539 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.007838 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.008832 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.008897 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.005785 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.006662 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.008047 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.007529 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.005785 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.007790 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.007425 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006662 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.005344 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006254 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.006539 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.007838 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.005777 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.009445 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009529 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.005584 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.008284 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.010258 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005372 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.005709 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.006417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.004856 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2999667425 8.1625102795 2 0.3498090378 9.5187881265 3 0.3820530683 10.3961928300 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.849482817278442 @@ 2 2 -106.799640521987115 @@ 2 3 -106.767396491447641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3698 % Double Excitation Contribution : 4.6302 % ||T1||/||T2|| : 4.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.829115 | | 1 2 | 2 1 | 32 | | 0.336869 | | 1 2 | 3 1 | 33 | | -0.293176 | | 1 2 | 4 1 | 34 | | -0.227101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048101 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.051431 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.055968 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.044101 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.049873 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.043569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5714 % Double Excitation Contribution : 4.4286 % ||T1||/||T2|| : 4.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.822791 | | 2 1 | 2 2 | 17 | | -0.475791 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.042971 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.045290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5667 % Double Excitation Contribution : 4.4333 % ||T1||/||T2|| : 4.6429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.277952 | | 1 2 | 2 1 | 32 | | 0.808944 | | 1 2 | 3 1 | 33 | | 0.351494 | | 1 2 | 4 1 | 34 | | -0.210763 | | 1 2 | 6 1 | 36 | | -0.218194 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042312 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.053499 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.048109 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.051296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963747562 8.0647673623 2 0.3475473315 9.4572439686 3 0.3789747913 10.3124286511 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.853074803500320 @@ 2 2 -106.801902228246021 @@ 2 3 -106.770474768477470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.3637 % / 1.1180 % ||T1||/||T2|| : 8.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.825615 | | 1 2 | 2 1 | 32 | | 0.361319 | | 1 2 | 3 1 | 33 | | -0.290730 | | 1 2 | 4 1 | 34 | | -0.255459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.024879 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.026465 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.024547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.4378 % / 1.0916 % ||T1||/||T2|| : 8.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.820987 | | 2 1 | 2 2 | 17 | | -0.496098 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009358 | | 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009356 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.005041 | | 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005631 | | 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006727 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005746 | | 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008373 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005814 | | 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009936 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009766 | | 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.010364 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005438 | | 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008252 | | 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.005402 | | 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006027 | | 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007004 | | 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009077 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010387 | | 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017481 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.016424 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.020860 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.015972 | | 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.020442 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.010213 | | 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012845 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.013463 | | 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.016483 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.016590 | | 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.019737 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005565 | | 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006212 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.008768 | | 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010138 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015417 | | 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017931 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017784 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.020851 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.017156 | | 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.020419 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009990 | | 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012666 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.013377 | | 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.016401 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.016460 | | 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.019682 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005462 | | 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006210 | | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.012601 | | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008150 | | 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.011122 | | 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007384 | | 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007311 | | 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.009699 | | 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.006383 | | 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010250 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.007338 | | 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011453 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008583 | | 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013315 | | 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | 0.008547 | | 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006462 | | 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005634 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.007004 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.022570 | | 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.013245 | | 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | -0.006657 | | 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.018122 | | 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.014792 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.013077 | | 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.015555 | | 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | 0.009926 | | 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006839 | | 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.006125 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005749 | | 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.005869 | | 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | -0.005276 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005677 | | 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007088 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008863 | | 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010700 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009046 | | 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010786 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005090 | | 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006062 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009453 | | 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011170 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009738 | | 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011745 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.011166 | | 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.013220 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005284 | | 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006936 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.008802 | | 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.010548 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.008876 | | 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.010815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.004947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5381 % Double Excitation Contribution (+/-): 0.3628 % / 1.0991 % ||T1||/||T2|| : 8.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.320600 | | 1 2 | 2 1 | 32 | | 0.792268 | | 1 2 | 3 1 | 33 | | 0.357809 | | 1 2 | 4 1 | 34 | | -0.232694 | | 1 2 | 6 1 | 36 | | -0.243254 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.024325 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2999667425 8.1625102795 2 0.3498090378 9.5187881265 3 0.3820530683 10.3961928300 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.849482817278428 @@ 3 2 -106.799640521987129 @@ 3 3 -106.767396491447627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3698 % Double Excitation Contribution : 4.6302 % ||T1||/||T2|| : 4.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.829115 | | 1 3 | 2 1 | 38 | | 0.336869 | | 1 3 | 3 1 | 39 | | -0.293176 | | 1 3 | 4 1 | 40 | | -0.227101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.043569 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048101 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.051431 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.055968 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.044101 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.049873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5714 % Double Excitation Contribution : 4.4286 % ||T1||/||T2|| : 4.6455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.822791 | | 3 1 | 2 2 | 17 | | -0.475791 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.042971 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.045290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5667 % Double Excitation Contribution : 4.4333 % ||T1||/||T2|| : 4.6429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.277952 | | 1 3 | 2 1 | 38 | | 0.808944 | | 1 3 | 3 1 | 39 | | 0.351494 | | 1 3 | 4 1 | 40 | | -0.210763 | | 1 3 | 6 1 | 42 | | -0.218194 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042312 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.053499 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.048109 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.051296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195516 Printed all double excitations greater than 0.042111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2963747562 8.0647673623 2 0.3475473315 9.4572439686 3 0.3789747913 10.3124286511 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.853074803500292 @@ 3 2 -106.801902228246036 @@ 3 3 -106.770474768477456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.3637 % / 1.1180 % ||T1||/||T2|| : 8.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.825615 | | 1 3 | 2 1 | 38 | | 0.361319 | | 1 3 | 3 1 | 39 | | -0.290730 | | 1 3 | 4 1 | 40 | | -0.255459 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.024879 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.026465 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.024547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4707 % Double Excitation Contribution (+/-): 0.4378 % / 1.0916 % ||T1||/||T2|| : 8.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.820987 | | 3 1 | 2 2 | 17 | | -0.496098 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009356 | | 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009358 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | -0.005041 | | 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005634 | | 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | -0.006727 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005746 | | 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008373 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005814 | | 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.009936 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009766 | | 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.010364 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005438 | | 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008252 | | 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | 0.005402 | | 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006027 | | 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007004 | | 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010138 | | 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017931 | | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.020851 | | 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.020419 | | 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012666 | | 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.016401 | | 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.019682 | | 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006210 | | 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009077 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010387 | | 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017481 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.016424 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.020860 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015972 | | 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.020442 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010213 | | 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012845 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.013463 | | 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.016483 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.016590 | | 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.019737 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005565 | | 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006212 | | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.012601 | | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.008150 | | 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.011122 | | 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007384 | | 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007311 | | 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.009699 | | 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | -0.006383 | | 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006062 | | 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011170 | | 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011745 | | 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013220 | | 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006936 | | 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010548 | | 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010815 | | 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | 0.008547 | | 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006462 | | 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005631 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.007004 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.022570 | | 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.013245 | | 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | -0.006657 | | 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.018122 | | 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.014792 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.013077 | | 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.015555 | | 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | 0.009926 | | 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006839 | | 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.006125 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005749 | | 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.005869 | | 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | -0.005276 | | 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010250 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.007338 | | 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.011453 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008583 | | 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.013315 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005677 | | 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007088 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008863 | | 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.010700 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009046 | | 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.010786 | | 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005090 | | 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009453 | | 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009738 | | 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.011166 | | 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005284 | | 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.008802 | | 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.008876 | | 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.008768 | | 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015417 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.017784 | | 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.017156 | | 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009990 | | 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.013377 | | 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.016460 | | 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.004947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5381 % Double Excitation Contribution (+/-): 0.3628 % / 1.0991 % ||T1||/||T2|| : 8.2101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.320600 | | 1 3 | 2 1 | 38 | | 0.792268 | | 1 3 | 3 1 | 39 | | 0.357809 | | 1 3 | 4 1 | 40 | | -0.232694 | | 1 3 | 6 1 | 42 | | -0.243254 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.024325 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.024896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3678822085 10.0105841194 2 0.3692929041 10.0489710996 3 0.4499853535 12.2447243425 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.781567351247674 @@ 4 2 -106.780156655640823 @@ 4 3 -106.699464206260174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4099 % Double Excitation Contribution : 4.5901 % ||T1||/||T2|| : 4.5592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.583671 | | 2 3 | 2 1 | 29 | | -0.334193 | | 3 2 | 1 1 | 13 | | 0.583671 | | 3 2 | 2 1 | 14 | | -0.334193 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013261 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013261 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014477 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014348 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014348 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014477 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019481 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.029108 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035471 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009108 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016618 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.020555 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022676 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010237 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.017618 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018760 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025435 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.014845 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.017783 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014955 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015396 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.015477 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.009443 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027167 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.030242 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.029519 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015972 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.022402 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.027483 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.012767 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.008804 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010494 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.009249 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012049 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017899 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016834 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019195 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014186 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014224 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008977 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011049 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012864 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016106 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010877 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008977 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.011049 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012864 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016106 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010877 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019170 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032593 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036914 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.036878 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.008775 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012910 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020345 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025435 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.014845 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017783 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014955 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015396 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032593 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036914 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036878 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019481 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.029108 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035471 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009108 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012767 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.008804 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010494 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012910 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020345 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.020555 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022676 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010237 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.017618 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018760 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.015477 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.009443 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016618 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.008775 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.009249 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027167 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.030242 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029519 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015972 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.022402 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027483 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019170 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012049 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017899 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016834 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019195 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014186 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.008570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6344 % Double Excitation Contribution : 4.3656 % ||T1||/||T2|| : 4.6804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.585757 | | 2 3 | 2 1 | 29 | | -0.332376 | | 3 2 | 1 1 | 13 | | -0.585757 | | 3 2 | 2 1 | 14 | | 0.332376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013315 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013315 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014553 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014553 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008433 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008433 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014553 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008433 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014553 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008433 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019446 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.029003 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.035447 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009093 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.016421 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019194 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021570 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009978 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.017191 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.018403 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.025551 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.014887 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.017851 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.015012 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.015460 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.015534 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.009483 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026962 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.030167 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.029490 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016019 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.022508 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.027643 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.012737 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.008754 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010461 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.009219 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011576 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017194 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.016472 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.018758 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.014179 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.014288 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008937 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011069 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.012870 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016156 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.010902 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008937 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011069 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012870 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016156 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.010902 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.016421 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.031047 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.036396 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.036425 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.008716 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017194 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025551 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.014887 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.017851 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.015012 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015460 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031047 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036396 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036425 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019446 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.029003 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035447 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009093 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.012737 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.008754 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010461 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017194 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019194 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021570 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009978 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.017191 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018403 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.015534 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.009483 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016421 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.008716 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.009219 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026962 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.030167 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029490 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016019 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.022508 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.027643 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016421 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011576 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017194 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016472 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018758 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014179 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195586 Printed all double excitations greater than 0.008358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4903 % Double Excitation Contribution : 4.5097 % ||T1||/||T2|| : 4.6016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.354743 | | 2 3 | 2 1 | 29 | | 0.566499 | | 3 2 | 1 1 | 13 | | 0.354748 | | 3 2 | 2 1 | 14 | | 0.566507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012860 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012860 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008659 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008780 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014114 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013903 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008780 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013903 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008659 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014113 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012527 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017006 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022795 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009951 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.034599 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.037451 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018064 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.029210 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033443 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008679 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012982 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.008886 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013138 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.009889 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.016947 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.008795 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.010673 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010908 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010162 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.009223 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013231 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.018841 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.015638 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010262 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.012574 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.017882 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023339 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.014749 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.017625 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012791 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014383 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.015560 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012159 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029300 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.027809 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.030943 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014526 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.023051 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.025644 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012653 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012128 | | 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008723 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.010195 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010196 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011598 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017368 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.022991 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020841 | | 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | 0.008678 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.010504 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012586 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015451 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010903 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.009886 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.015463 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033873 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.016947 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.008795 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.010672 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010907 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010162 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017367 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.022991 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020841 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012527 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017006 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022794 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.023339 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.014749 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.017625 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.015463 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033872 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.034599 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.037451 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018063 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.029210 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033443 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008679 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012982 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.008886 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013138 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.009223 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009951 | | 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | 0.008678 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.010504 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012586 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015451 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012791 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014382 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.015560 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.009886 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.009889 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013231 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.018840 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.015638 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010262 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.012574 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.017881 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011598 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010903 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012159 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029299 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.027809 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.030943 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014525 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.023051 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.025643 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012653 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012128 | | 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.008494 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640517676 9.9063525210 2 0.3687515276 10.0342394968 3 0.4476202771 12.1803673408 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.785397792127270 @@ 4 2 -106.780698032097703 @@ 4 3 -106.701829282627997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6161 % Double Excitation Contribution (+/-): 0.3147 % / 1.0692 % ||T1||/||T2|| : 8.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.577047 | | 2 3 | 2 1 | 29 | | -0.354700 | | 3 2 | 1 1 | 13 | | 0.577044 | | 3 2 | 2 1 | 14 | | -0.354694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006545 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006545 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007048 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007159 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007159 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007048 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009591 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014352 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017528 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006381 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010186 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011356 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005388 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009258 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009997 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010755 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012609 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006507 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007362 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007717 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008823 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005963 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007385 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006249 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007618 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006709 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007675 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007215 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012287 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011296 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014465 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011026 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014211 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006621 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007840 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008921 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011001 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011182 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013544 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005786 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006877 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.004717 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.004953 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005622 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.004955 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007225 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005033 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008010 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005991 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009376 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005971 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007364 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006142 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007526 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005458 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005099 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006350 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007959 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005380 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005458 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005099 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006350 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007959 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005380 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007996 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015174 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017853 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017924 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008930 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010755 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.012609 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006507 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007362 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007717 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008823 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005963 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007385 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006249 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007618 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015174 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017853 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017924 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009591 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014352 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017527 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005786 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006877 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.004717 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.004953 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005622 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008931 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.010186 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011356 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005389 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009258 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009998 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006709 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007675 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006382 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.004955 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012287 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014465 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014211 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007840 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011001 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013544 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007996 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007215 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007225 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008010 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009376 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007364 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007526 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011296 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005033 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011026 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005991 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006621 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008921 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005971 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011182 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5384 % Double Excitation Contribution (+/-): 0.3292 % / 1.1323 % ||T1||/||T2|| : 8.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.592781 | | 2 3 | 2 1 | 29 | | 0.339281 | | 3 2 | 1 1 | 13 | | 0.592784 | | 3 2 | 2 1 | 14 | | -0.339283 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006748 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006748 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007277 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007277 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007277 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007277 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009901 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014815 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018064 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006669 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010349 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011373 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005225 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009006 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009633 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011019 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.012934 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006668 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007542 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007894 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009036 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006130 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007593 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006417 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007820 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006872 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007862 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007756 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012766 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011964 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014951 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011648 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014623 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007018 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008048 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009363 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011238 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011670 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013852 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005432 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006506 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005349 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007194 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005079 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007750 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006143 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009149 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006071 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006983 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006063 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007053 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005610 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005242 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006532 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008174 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005518 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005610 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005242 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006532 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008175 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005518 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009631 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016435 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018680 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018686 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006377 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010072 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011019 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012934 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006667 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007541 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007894 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009036 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006130 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007593 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006417 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007820 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.016435 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018680 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018686 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009901 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.014815 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.018064 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.005432 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.006506 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005349 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.006377 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.010072 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010349 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011373 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.005225 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.009006 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009633 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.006872 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007862 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.006669 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.012766 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014951 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.014623 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008048 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.011238 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013852 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.009631 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.007756 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.007194 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007750 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009149 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.006983 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007053 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011964 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.005079 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011648 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006143 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007018 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.009363 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006071 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011670 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.004836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.3546 % / 1.1057 % ||T1||/||T2|| : 8.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.384499 | | 2 3 | 2 1 | 29 | | 0.555792 | | 3 2 | 1 1 | 13 | | 0.384646 | | 3 2 | 2 1 | 14 | | 0.556021 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006296 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006293 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006763 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006931 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006928 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006760 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006777 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009323 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012310 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016912 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.017333 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008852 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014170 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016408 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005526 | | 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.004990 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.007878 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009091 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005009 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.005776 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004846 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005834 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005472 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005000 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013156 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009094 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009077 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010230 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009195 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009220 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005562 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005675 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006977 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008068 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009671 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009785 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011526 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006231 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007254 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007594 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008683 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.004954 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006295 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005730 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007077 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006660 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007662 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008104 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010939 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.011231 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.013554 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008696 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013947 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006087 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007092 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008894 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011087 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010242 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012550 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005512 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005514 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005366 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010958 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.012467 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011890 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005163 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.004933 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006138 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007586 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005343 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.004871 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009246 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013840 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007875 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009088 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005007 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005774 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004845 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005832 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005469 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010954 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.012463 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011885 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006774 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009319 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012305 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009781 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011521 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006229 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007250 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007591 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008679 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009243 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013833 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.016905 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.017325 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008849 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014164 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016401 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005523 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.004998 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005161 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.004931 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006135 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007583 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.004952 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006292 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005728 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007074 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006658 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007658 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.004869 | | 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.004988 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009090 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.010226 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009216 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005559 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006974 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009667 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005363 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005341 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013150 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008101 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010934 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.013549 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013941 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007089 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011082 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012544 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009073 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011227 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009191 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008692 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006085 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005673 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008890 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008065 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.004834 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.1494495597446388 Iter. 1: Coupled cluster CC3 energy : -107.1576200936190162 Iter. 2: Coupled cluster CC3 energy : -107.1571604029205389 Iter. 3: Coupled cluster CC3 energy : -107.1572540779132083 Iter. 4: Coupled cluster CC3 energy : -107.1573002188569319 Iter. 5: Coupled cluster CC3 energy : -107.1573026698907114 Iter. 6: Coupled cluster CC3 energy : -107.1572989899565442 Iter. 7: Coupled cluster CC3 energy : -107.1572993359236818 Iter. 8: Coupled cluster CC3 energy : -107.1572996235490365 Iter. 9: Coupled cluster CC3 energy : -107.1572995350170743 Iter. 10: Coupled cluster CC3 energy : -107.1572995688289325 Iter. 11: Coupled cluster CC3 energy : -107.1572995657658112 CC3 energy converged to within 0.10D-07 is -107.157299565766 Final 2-norm of the CC vector function: 5.05474457D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1494495597 Total CC3 energy: -107.1572995658 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.367884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2768768086 7.5342012185 2 0.3606713680 9.8143671687 3 0.3681250280 10.0171915737 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.880422757136046 @@ 1 2 -106.796628197746358 @@ 1 3 -106.789174537784064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7731 % Double Excitation Contribution : 8.2269 % ||T1||/||T2|| : 3.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.809337 | | 1 1 | 2 2 | 30 | | 0.322869 | | 1 1 | 3 2 | 31 | | -0.304132 | | 1 1 | 4 2 | 32 | | -0.218856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068421 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065980 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065306 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067294 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065980 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065306 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.259238 | | 1 1 | 2 2 | 30 | | -0.791315 | | 1 1 | 3 2 | 31 | | -0.342502 | | 1 1 | 4 2 | 32 | | 0.207395 | | 1 1 | 6 2 | 34 | | 0.213498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076475 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057445 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065071 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056438 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057445 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065071 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0349 % Double Excitation Contribution : 6.9651 % ||T1||/||T2|| : 3.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.575194 | | 2 2 | 2 1 | 58 | | -0.331594 | | 3 3 | 1 1 | 72 | | -0.575194 | | 3 3 | 2 1 | 73 | | 0.331594 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061572 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061572 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052783 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= 0.368125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276877 7.534217 2 0.360672 9.814386 3 0.368126 10.017205 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.789174035353156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7731 % Double Excitation Contribution : 8.2269 % ||T1||/||T2|| : 3.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.809338 | | 1 1 | 2 2 | 30 | | 0.322868 | | 1 1 | 3 2 | 31 | | -0.304132 | | 1 1 | 4 2 | 32 | | -0.218856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068421 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065980 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065306 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067294 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065980 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065306 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.259238 | | 1 1 | 2 2 | 30 | | -0.791315 | | 1 1 | 3 2 | 31 | | -0.342502 | | 1 1 | 4 2 | 32 | | 0.207395 | | 1 1 | 6 2 | 34 | | 0.213498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076475 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057445 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.065071 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056438 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057445 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.065071 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0349 % Double Excitation Contribution : 6.9651 % ||T1||/||T2|| : 3.6548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.575194 | | 2 2 | 2 1 | 58 | | -0.331594 | | 3 3 | 1 1 | 72 | | -0.575194 | | 3 3 | 2 1 | 73 | | 0.331594 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.061572 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.054614 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.061572 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.054614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052783 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= 0.360672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276885 7.534416 2 0.360676 9.814480 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.796624063401879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7941 % Double Excitation Contribution : 8.2059 % ||T1||/||T2|| : 3.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.809413 | | 1 1 | 2 2 | 30 | | 0.322957 | | 1 1 | 3 2 | 31 | | -0.304150 | | 1 1 | 4 2 | 32 | | -0.218890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068295 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065817 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.065179 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067186 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065817 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.065179 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.191618 Printed all double excitations greater than 0.057292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2125 % Double Excitation Contribution : 7.7875 % ||T1||/||T2|| : 3.4411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.259371 | | 1 1 | 2 2 | 30 | | -0.791388 | | 1 1 | 3 2 | 31 | | -0.342488 | | 1 1 | 4 2 | 32 | | 0.207444 | | 1 1 | 6 2 | 34 | | 0.213487 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.076353 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.057306 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.064957 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.056349 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.057306 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.064957 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.056349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192055 Printed all double excitations greater than 0.055812 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276995 7.537405 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276995 7.537413 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.880304721857200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0197 % Double Excitation Contribution : 7.9803 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.810304 | | 1 1 | 2 2 | 30 | | 0.323540 | | 1 1 | 3 2 | 31 | | -0.304334 | | 1 1 | 4 2 | 32 | | -0.219446 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.066942 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064045 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.063807 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.065997 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064045 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.063807 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.065997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056499 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.359497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2753101948 7.4915714872 2 0.3561840592 9.6922612838 3 0.3598341472 9.7915852326 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.881989370980236 @@ 1 2 -106.801115506587820 @@ 1 3 -106.797465418518243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7783 % Double Excitation Contribution (+/-): 1.0965 % / 2.1252 % ||T1||/||T2|| : 5.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.823279 | | 1 1 | 2 2 | 30 | | 0.342838 | | 1 1 | 3 2 | 31 | | -0.308328 | | 1 1 | 4 2 | 32 | | -0.234100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007586 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011159 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009222 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008520 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010251 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012151 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011328 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009244 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010798 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008040 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033971 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019395 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007775 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023658 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015212 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014629 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018007 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011204 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012841 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008280 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009288 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011822 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007377 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009519 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007486 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008978 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009943 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017667 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020041 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029659 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033900 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029275 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033168 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029806 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034400 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011774 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015101 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018868 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022339 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017771 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021445 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007967 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010374 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013324 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011424 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013534 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010736 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013405 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007184 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008792 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007481 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007350 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011122 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013131 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009605 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011205 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012284 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014307 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008413 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009684 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008551 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008504 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009062 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009943 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017667 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020041 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029659 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033900 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029275 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033168 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029806 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034400 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011774 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015101 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018868 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022339 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017771 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021445 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007967 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010374 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013324 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011424 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013534 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010736 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013405 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007184 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008792 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007481 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007350 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011122 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013131 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009605 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011205 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012284 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014307 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008413 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009684 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008551 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008504 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.007180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2595 % Double Excitation Contribution (+/-): 1.0536 % / 1.6869 % ||T1||/||T2|| : 5.9573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223598 | | 1 1 | 2 2 | 30 | | 0.694603 | | 1 1 | 3 2 | 31 | | 0.321796 | | 1 1 | 6 2 | 34 | | -0.234669 | | 2 2 | 1 1 | 57 | | 0.271777 | | 3 3 | 1 1 | 72 | | 0.271777 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009283 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008111 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006833 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008502 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009622 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009673 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006785 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007384 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010554 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006749 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007486 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027238 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015159 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007708 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018454 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016151 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013078 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013841 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008089 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012573 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007139 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008886 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006785 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007843 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008441 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007174 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008398 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010730 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009498 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009394 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008691 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010127 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017307 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012220 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024957 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023506 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025352 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027894 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.022009 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024292 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011229 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013892 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013145 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015938 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016356 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019462 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007250 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007107 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011147 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012293 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012455 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012592 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010774 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012348 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006643 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007900 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007455 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008749 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007624 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007167 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007148 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011095 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009670 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007700 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006865 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008441 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007174 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008398 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010730 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009498 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009394 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008691 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010127 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017307 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012220 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024957 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023506 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025352 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027894 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.022009 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024292 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011229 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013892 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013145 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015938 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016356 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019462 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007250 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007107 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011147 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012293 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012455 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012592 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010774 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012348 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006643 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007900 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007455 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008749 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007624 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007167 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007148 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011095 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009670 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007700 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006865 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006942 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010164 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010273 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007699 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008845 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010835 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012163 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010435 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008831 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009456 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008641 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006905 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012163 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011261 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007237 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007479 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010435 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008831 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007237 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009456 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008641 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007479 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006905 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006942 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010164 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010273 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007699 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.006622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6137 % Double Excitation Contribution (+/-): 0.8761 % / 1.5102 % ||T1||/||T2|| : 6.3958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.385720 | | 2 2 | 1 1 | 57 | | 0.483893 | | 2 2 | 2 1 | 58 | | -0.322959 | | 3 3 | 1 1 | 72 | | 0.483893 | | 3 3 | 2 1 | 73 | | -0.322959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007451 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015472 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008579 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.010295 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.008997 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.007349 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007810 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006498 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007114 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006698 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008564 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006753 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006356 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007519 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006777 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015068 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009444 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.017628 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.012929 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017416 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010762 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014431 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007862 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006496 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008789 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009693 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.010983 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006222 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007078 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.013806 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018445 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006200 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.012082 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007742 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007905 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008042 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008674 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009183 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007284 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007339 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006950 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007114 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006698 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008564 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006753 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006356 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007519 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006777 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015068 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009444 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.017628 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.012929 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017416 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010762 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014431 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007862 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006496 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008789 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009693 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.010983 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006222 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007078 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013806 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.018445 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006200 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.012082 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007742 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007905 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008042 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008674 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009183 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007284 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007339 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006950 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012311 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018669 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.018280 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009213 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013691 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015908 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008918 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009870 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009295 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009733 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019330 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021725 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010875 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018175 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016195 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016820 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.015414 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006816 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007647 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009378 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010761 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010408 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012395 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021725 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010875 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.020200 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012247 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007599 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013344 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008320 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006915 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007382 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007391 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018175 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016195 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012247 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007599 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006866 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016820 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.015414 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013344 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008320 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006899 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006816 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007647 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009378 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010761 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006915 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007382 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010408 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012395 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007391 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012311 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018669 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018280 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009213 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013691 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015908 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008918 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009870 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009295 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009733 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006368 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006368 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006368 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.006179 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= 0.359834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275314 7.491677 2 0.356187 9.692352 3 0.359837 9.791661 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.797462641473899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7783 % Double Excitation Contribution (+/-): 1.0965 % / 2.1252 % ||T1||/||T2|| : 5.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.823279 | | 1 1 | 2 2 | 30 | | 0.342840 | | 1 1 | 3 2 | 31 | | -0.308327 | | 1 1 | 4 2 | 32 | | -0.234100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007586 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011159 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009222 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008520 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010251 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012151 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011328 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009244 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010797 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008040 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033971 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019395 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007775 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023658 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015212 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014629 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018007 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011204 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012841 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008280 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009288 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011822 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007377 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009518 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007486 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008978 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009943 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017667 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020041 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029659 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033900 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029275 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033167 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029806 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034400 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011774 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015101 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018868 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022339 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017771 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021445 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007967 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010374 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013324 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011424 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013534 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010736 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013405 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007185 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008792 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007481 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007350 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011122 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013131 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009605 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011205 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012284 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014307 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008413 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009683 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008551 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008504 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009062 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009943 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017667 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020041 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029659 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033900 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029275 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033167 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029806 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034400 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011774 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015101 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018868 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022339 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017771 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021445 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007967 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010374 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013324 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011424 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013534 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010736 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013405 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007185 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008792 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007481 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007350 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011122 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013131 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009605 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011205 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012284 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014307 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008413 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009683 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008551 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008504 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196752 Printed all double excitations greater than 0.007180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2596 % Double Excitation Contribution (+/-): 1.0536 % / 1.6868 % ||T1||/||T2|| : 5.9574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223577 | | 1 1 | 2 2 | 30 | | 0.694549 | | 1 1 | 3 2 | 31 | | 0.321773 | | 1 1 | 6 2 | 34 | | -0.234654 | | 2 2 | 1 1 | 57 | | 0.271842 | | 3 3 | 1 1 | 72 | | 0.271842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009282 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008111 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006832 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008502 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009621 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009672 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006784 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007384 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010553 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006748 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007485 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027236 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015158 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007707 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018452 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016149 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013077 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013840 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008089 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012572 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007138 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008885 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006784 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007842 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008440 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007174 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008397 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010729 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009497 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009393 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008690 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010126 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017306 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012218 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024956 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023503 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025351 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027891 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.022008 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024290 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011228 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013891 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013145 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015937 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016355 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019461 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007249 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007106 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011146 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012292 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012454 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012591 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010773 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012347 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006642 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007900 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007455 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008748 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007624 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007167 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007147 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011097 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009671 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007700 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006864 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008440 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007174 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008397 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010729 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009497 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009393 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008690 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010126 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017306 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012218 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024956 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023503 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025351 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027891 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.022008 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024290 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011228 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013891 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013145 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015937 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016355 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019461 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007249 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007106 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011146 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012292 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012454 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012591 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010773 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012347 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006642 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007900 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007455 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008748 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007624 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007167 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007147 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011097 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009671 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007700 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006864 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006944 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010166 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010275 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007701 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008847 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010838 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012166 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010437 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008833 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009458 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008643 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006906 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012166 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011264 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007239 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007481 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010437 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008833 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007239 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009458 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008643 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007481 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006906 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006944 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010166 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010275 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007701 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.006622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6136 % Double Excitation Contribution (+/-): 0.8761 % / 1.5103 % ||T1||/||T2|| : 6.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 30 | | -0.385810 | | 2 2 | 1 1 | 57 | | 0.483858 | | 2 2 | 2 1 | 58 | | -0.322936 | | 3 3 | 1 1 | 72 | | 0.483858 | | 3 3 | 2 1 | 73 | | -0.322936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.007452 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015476 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.008581 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.010297 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.008999 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.007350 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.007812 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.006499 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007114 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.006699 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008565 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006755 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006357 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007520 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.006778 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.015069 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009447 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.017631 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.012932 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.017419 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010765 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.014434 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.007864 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006498 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008792 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.009695 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.010985 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006224 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007079 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.013804 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018445 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006199 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.012082 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.007742 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007904 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008042 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.008674 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009182 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007283 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007338 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006950 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007114 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.006699 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008565 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006755 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006357 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007520 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.006778 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.015069 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009447 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.017631 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.012932 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.017419 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010765 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.014434 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.007864 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006498 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008792 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.009695 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.010985 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006224 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007079 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.013804 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.018445 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006199 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.012082 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.007742 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007904 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008042 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.008674 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009182 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007283 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007338 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006950 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012310 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018668 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.018279 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009213 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013690 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015907 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008918 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009869 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009294 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009733 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019328 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021723 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010874 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018174 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016193 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016819 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.015413 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006816 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007647 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009378 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010761 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010407 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012394 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021723 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010874 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.020199 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012246 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007598 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.013343 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008319 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006915 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007381 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007390 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018174 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016193 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012246 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007598 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006866 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.016819 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.015413 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.013343 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008319 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006898 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006816 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007647 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009378 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010761 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006915 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007381 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010407 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012394 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007390 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012310 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018668 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.018279 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009213 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.013690 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015907 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008918 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009869 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009294 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009733 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006367 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006367 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006367 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.197599 Printed all double excitations greater than 0.006179 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= 0.356187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275321 7.491856 2 0.356187 9.692349 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.801112268445564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7826 % Double Excitation Contribution (+/-): 1.0948 % / 2.1226 % ||T1||/||T2|| : 5.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.823296 | | 1 1 | 2 2 | 30 | | 0.342868 | | 1 1 | 3 2 | 31 | | -0.308328 | | 1 1 | 4 2 | 32 | | -0.234092 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007582 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011157 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009221 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008516 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010248 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012148 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011327 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009243 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010783 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.008028 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033940 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019381 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007772 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023650 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015208 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014625 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.018003 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011203 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012830 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008276 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009285 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007303 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011811 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007370 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009515 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007484 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008973 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009942 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.017643 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.020015 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.029624 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033862 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.029246 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.033139 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029782 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034375 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011770 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015097 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018862 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022333 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017768 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021442 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007958 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010363 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.013312 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011415 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013525 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010728 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013397 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007182 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008790 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007479 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009079 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007342 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.011112 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.013119 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009597 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.011196 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012276 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014298 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008410 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009681 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007180 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008546 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008499 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.009058 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009942 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.017643 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.020015 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.029624 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033862 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.029246 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.033139 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029782 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034375 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011770 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015097 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018862 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022333 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017768 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021442 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007958 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010363 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.013312 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011415 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013525 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010728 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013397 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007182 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008790 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007479 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009079 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007342 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.011112 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.013119 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009597 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.011196 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012276 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014298 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008410 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009681 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007180 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008546 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008499 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.009058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.007175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2627 % Double Excitation Contribution (+/-): 1.0522 % / 1.6851 % ||T1||/||T2|| : 5.9609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.223625 | | 1 1 | 2 2 | 30 | | 0.694565 | | 1 1 | 3 2 | 31 | | 0.321780 | | 1 1 | 6 2 | 34 | | -0.234641 | | 2 2 | 1 1 | 57 | | 0.271840 | | 3 3 | 1 1 | 72 | | 0.271840 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009280 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.008110 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | -0.006829 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.008499 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009619 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009670 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.006783 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.007375 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.010544 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006747 | | 1 1 1 1 | 4 2 2 2 | 32 30 | (-) 526 | -0.007478 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.027214 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015148 | | 1 1 1 1 | 10 2 2 2 | 38 30 | (-) 733 | 0.007704 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.018446 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016146 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.013074 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.013837 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.008088 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012563 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007134 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.008882 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006783 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.007836 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008440 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.007164 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | -0.008388 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.010718 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009489 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.009386 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.008683 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.010119 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.017285 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.012203 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.024930 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.023479 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.025330 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.027870 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.021992 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.024274 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.011224 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013886 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.013140 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015932 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.016352 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019457 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007242 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007098 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011135 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.012280 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012444 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.012581 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.010766 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.012339 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006640 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007898 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007453 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008747 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007618 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007162 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.007143 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.011089 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009667 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | 0.007697 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006864 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008440 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.007164 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | -0.008388 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.010718 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009489 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.009386 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.008683 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.010119 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.017285 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.012203 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.024930 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.023479 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.025330 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.027870 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.021992 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.024274 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.011224 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013886 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.013140 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015932 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.016352 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019457 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007242 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007098 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011135 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.012280 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012444 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.012581 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.010766 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.012339 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006640 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007898 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007453 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008747 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007618 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007162 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.007143 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011089 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009667 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | 0.007697 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006864 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006937 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.010160 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.010271 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007699 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.008847 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.010827 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012156 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.010430 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.008826 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009452 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.008639 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.006906 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.012156 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011256 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007235 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007477 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.010430 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.008826 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.007235 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.009452 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008639 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007477 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.006906 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006937 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.010160 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.010271 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007699 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.008847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.006618 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275402 7.494070 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.881897547125064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8844 % Double Excitation Contribution (+/-): 1.0520 % / 2.0636 % ||T1||/||T2|| : 5.5764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.823615 | | 1 1 | 2 2 | 30 | | 0.343234 | | 1 1 | 3 2 | 31 | | -0.308363 | | 1 1 | 4 2 | 32 | | -0.234416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007523 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.007084 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011150 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.009204 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | -0.008443 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.010177 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012094 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011324 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009255 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.010455 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | -0.007852 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033275 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.019140 | | 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | 0.007706 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023477 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015155 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014587 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.017983 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.011218 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.012609 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.008176 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009231 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.007296 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.011579 | | 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | -0.007287 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.009444 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | -0.007472 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.008835 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009929 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016986 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.019388 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028703 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.032981 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.028543 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.032456 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029166 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.033778 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011680 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015002 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.018709 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022182 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017739 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021419 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.007731 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.010044 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.012996 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.011164 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.013287 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.010518 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.013191 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.007133 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.008742 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007470 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009074 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007122 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.010789 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.012811 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.009360 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.010962 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.012050 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.014083 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.008344 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.009616 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.007174 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008368 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.008376 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008947 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009929 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016986 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.019388 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028703 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.032981 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.028543 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.032456 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029166 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.033778 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011680 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015002 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.018709 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022182 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017739 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021419 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.007731 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.010044 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.012996 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.011164 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.013287 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.010518 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.013191 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.007133 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.008742 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007470 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009074 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007122 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.010789 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.012811 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.009360 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.010962 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.012050 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.014083 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.008344 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.009616 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.007174 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008368 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.008376 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.007060 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.382053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991784415 8.1410595193 2 0.3481447651 9.4735009630 3 0.3822738358 10.4022002182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.858121124253557 @@ 2 2 -106.809154800695353 @@ 2 3 -106.775025730008991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.814573 | | 1 2 | 2 1 | 32 | | 0.329681 | | 1 2 | 3 1 | 33 | | -0.291939 | | 1 2 | 4 1 | 34 | | -0.224125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071331 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071567 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074783 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062156 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.061389 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.808480 | | 2 1 | 2 2 | 17 | | -0.467770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064639 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066916 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063366 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062815 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065798 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062255 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7458 % Double Excitation Contribution : 7.2542 % ||T1||/||T2|| : 3.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.270290 | | 1 2 | 2 1 | 32 | | 0.796886 | | 1 2 | 3 1 | 33 | | 0.346381 | | 1 2 | 4 1 | 34 | | -0.212118 | | 1 2 | 6 1 | 36 | | -0.214350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.059209 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062442 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.073078 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063731 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054941 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054711 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.061901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 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= 0.382274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299179 8.141069 2 0.348145 9.473514 3 0.382274 10.402213 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.775025250103837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.814573 | | 1 2 | 2 1 | 32 | | 0.329681 | | 1 2 | 3 1 | 33 | | -0.291939 | | 1 2 | 4 1 | 34 | | -0.224125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071331 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071567 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074783 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062156 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.061389 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.808480 | | 2 1 | 2 2 | 17 | | -0.467770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064639 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066916 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063366 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062815 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065798 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062255 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7458 % Double Excitation Contribution : 7.2542 % ||T1||/||T2|| : 3.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.270290 | | 1 2 | 2 1 | 32 | | 0.796886 | | 1 2 | 3 1 | 33 | | 0.346381 | | 1 2 | 4 1 | 34 | | -0.212118 | | 1 2 | 6 1 | 36 | | -0.214350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.059209 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062442 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.073078 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063731 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.054941 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054711 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.061901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 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= 0.348145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299183 8.141170 2 0.348168 9.474143 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.809131220505478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3358 % Double Excitation Contribution : 7.6642 % ||T1||/||T2|| : 3.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.814913 | | 1 2 | 2 1 | 32 | | 0.329803 | | 1 2 | 3 1 | 33 | | -0.292053 | | 1 2 | 4 1 | 34 | | -0.224183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070800 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.071139 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074428 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061550 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.060910 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192183 Printed all double excitations greater than 0.055369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2764 % Double Excitation Contribution : 7.7236 % ||T1||/||T2|| : 3.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.808918 | | 2 1 | 2 2 | 17 | | -0.467879 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063987 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.066392 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062928 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062138 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.065262 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061809 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.068328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.192121 Printed all double excitations greater than 0.055583 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299187 8.141286 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.858112798775025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4361 % Double Excitation Contribution : 7.5639 % ||T1||/||T2|| : 3.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.815377 | | 1 2 | 2 1 | 32 | | 0.329986 | | 1 2 | 3 1 | 33 | | -0.292168 | | 1 2 | 4 1 | 34 | | -0.224287 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070079 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.070554 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.073939 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060724 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.060258 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055005 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2966450717 8.0721230202 2 0.3463376665 9.4243273108 3 0.3795690659 10.3285996871 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.860654494058082 @@ 2 2 -106.810961899217702 @@ 2 3 -106.777730499839876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3642 % Double Excitation Contribution (+/-): 0.7293 % / 1.9065 % ||T1||/||T2|| : 6.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.822743 | | 1 2 | 2 1 | 32 | | 0.354455 | | 1 2 | 3 1 | 33 | | -0.292981 | | 1 2 | 4 1 | 34 | | -0.250682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033573 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035203 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1163 % Double Excitation Contribution (+/-): 0.9161 % / 1.9676 % ||T1||/||T2|| : 5.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.817312 | | 2 1 | 2 2 | 17 | | -0.491339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.7085 % / 1.8368 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.309602 | | 1 2 | 2 1 | 32 | | 0.791622 | | 1 2 | 3 1 | 33 | | 0.354306 | | 1 2 | 4 1 | 34 | | -0.235203 | | 1 2 | 6 1 | 36 | | -0.240589 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 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= 0.379569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296650 8.072268 2 0.346344 9.424490 3 0.379574 10.328737 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 -106.777725442937623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3643 % Double Excitation Contribution (+/-): 0.7293 % / 1.9065 % ||T1||/||T2|| : 6.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.822742 | | 1 2 | 2 1 | 32 | | 0.354458 | | 1 2 | 3 1 | 33 | | -0.292980 | | 1 2 | 4 1 | 34 | | -0.250683 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033573 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.035203 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1163 % Double Excitation Contribution (+/-): 0.9161 % / 1.9676 % ||T1||/||T2|| : 5.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.817312 | | 2 1 | 2 2 | 17 | | -0.491339 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.7085 % / 1.8369 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.309606 | | 1 2 | 2 1 | 32 | | 0.791620 | | 1 2 | 3 1 | 33 | | 0.354307 | | 1 2 | 4 1 | 34 | | -0.235202 | | 1 2 | 6 1 | 36 | | -0.240589 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.033946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 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= 0.346344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296625 8.071568 2 0.346345 9.424535 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.810954249038829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3919 % Double Excitation Contribution (+/-): 0.7198 % / 1.8883 % ||T1||/||T2|| : 6.1109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.822882 | | 1 2 | 2 1 | 32 | | 0.354508 | | 1 2 | 3 1 | 33 | | -0.293009 | | 1 2 | 4 1 | 34 | | -0.250672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033314 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.034988 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1495 % Double Excitation Contribution (+/-): 0.9039 % / 1.9466 % ||T1||/||T2|| : 5.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.817518 | | 2 1 | 2 2 | 17 | | -0.491367 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.034515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033767 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296599 8.070882 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.860700094773179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4320 % Double Excitation Contribution (+/-): 0.7060 % / 1.8621 % ||T1||/||T2|| : 6.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.823031 | | 1 2 | 2 1 | 32 | | 0.354631 | | 1 2 | 3 1 | 33 | | -0.293004 | | 1 2 | 4 1 | 34 | | -0.250772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032937 | | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.034682 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.382053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2991784415 8.1410595193 2 0.3481447651 9.4735009630 3 0.3822738358 10.4022002182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.858121124253557 @@ 3 2 -106.809154800695353 @@ 3 3 -106.775025730009006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.814573 | | 1 3 | 2 1 | 38 | | 0.329681 | | 1 3 | 3 1 | 39 | | -0.291939 | | 1 3 | 4 1 | 40 | | -0.224125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062156 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.061389 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063442 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071331 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071567 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.808480 | | 3 1 | 2 2 | 17 | | -0.467770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062815 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065798 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062255 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064639 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066916 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063366 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7458 % Double Excitation Contribution : 7.2542 % ||T1||/||T2|| : 3.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.270290 | | 1 3 | 2 1 | 38 | | 0.796886 | | 1 3 | 3 1 | 39 | | 0.346381 | | 1 3 | 4 1 | 40 | | -0.212118 | | 1 3 | 6 1 | 42 | | -0.214350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.059209 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054711 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.061901 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062442 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.073078 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063731 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 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= 0.382274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299179 8.141069 2 0.348145 9.473514 3 0.382274 10.402213 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.775025250103852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2621 % Double Excitation Contribution : 7.7379 % ||T1||/||T2|| : 3.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.814573 | | 1 3 | 2 1 | 38 | | 0.329681 | | 1 3 | 3 1 | 39 | | -0.291939 | | 1 3 | 4 1 | 40 | | -0.224125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062156 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.061389 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063442 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071331 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071567 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192106 Printed all double excitations greater than 0.055634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1941 % Double Excitation Contribution : 7.8059 % ||T1||/||T2|| : 3.4367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.808480 | | 3 1 | 2 2 | 17 | | -0.467770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062815 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065798 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062255 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064639 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066916 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063366 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.192036 Printed all double excitations greater than 0.055878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7458 % Double Excitation Contribution : 7.2542 % ||T1||/||T2|| : 3.5756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.270290 | | 1 3 | 2 1 | 38 | | 0.796886 | | 1 3 | 3 1 | 39 | | 0.346381 | | 1 3 | 4 1 | 40 | | -0.212118 | | 1 3 | 6 1 | 42 | | -0.214350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.059209 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054711 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.061901 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062442 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.073078 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063731 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192609 Printed all double excitations greater than 0.053867 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= 0.348145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299183 8.141170 2 0.348168 9.474143 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.809131220505478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3358 % Double Excitation Contribution : 7.6642 % ||T1||/||T2|| : 3.4710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.814913 | | 1 3 | 2 1 | 38 | | 0.329803 | | 1 3 | 3 1 | 39 | | -0.292053 | | 1 3 | 4 1 | 40 | | -0.224183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061550 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.060910 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063042 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070800 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.071139 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192183 Printed all double excitations greater than 0.055369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2764 % Double Excitation Contribution : 7.7236 % ||T1||/||T2|| : 3.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.808918 | | 3 1 | 2 2 | 17 | | -0.467879 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062138 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.065262 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061809 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063987 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.066392 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062928 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.068328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.192121 Printed all double excitations greater than 0.055583 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299187 8.141286 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.858112798775039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4361 % Double Excitation Contribution : 7.5639 % ||T1||/||T2|| : 3.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.815377 | | 1 3 | 2 1 | 38 | | 0.329986 | | 1 3 | 3 1 | 39 | | -0.292168 | | 1 3 | 4 1 | 40 | | -0.224287 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060724 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.060258 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062491 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070079 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.070554 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.073939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2966450717 8.0721230202 2 0.3463376665 9.4243273108 3 0.3795690659 10.3285996871 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.860654494058096 @@ 3 2 -106.810961899217716 @@ 3 3 -106.777730499839876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3642 % Double Excitation Contribution (+/-): 0.7293 % / 1.9065 % ||T1||/||T2|| : 6.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.822743 | | 1 3 | 2 1 | 38 | | 0.354455 | | 1 3 | 3 1 | 39 | | -0.292981 | | 1 3 | 4 1 | 40 | | -0.250682 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033573 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035203 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1163 % Double Excitation Contribution (+/-): 0.9161 % / 1.9676 % ||T1||/||T2|| : 5.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.817312 | | 3 1 | 2 2 | 17 | | -0.491339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.7085 % / 1.8368 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.309602 | | 1 3 | 2 1 | 38 | | 0.791622 | | 1 3 | 3 1 | 39 | | 0.354306 | | 1 3 | 4 1 | 40 | | -0.235203 | | 1 3 | 6 1 | 42 | | -0.240589 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.033947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 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= 0.379569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296650 8.072268 2 0.346344 9.424490 3 0.379574 10.328737 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 -106.777725442937623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3643 % Double Excitation Contribution (+/-): 0.7293 % / 1.9065 % ||T1||/||T2|| : 6.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.822742 | | 1 3 | 2 1 | 38 | | 0.354458 | | 1 3 | 3 1 | 39 | | -0.292980 | | 1 3 | 4 1 | 40 | | -0.250683 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033573 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.035203 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197347 Printed all double excitations greater than 0.032470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1163 % Double Excitation Contribution (+/-): 0.9161 % / 1.9676 % ||T1||/||T2|| : 5.8033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.817312 | | 3 1 | 2 2 | 17 | | -0.491339 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4546 % Double Excitation Contribution (+/-): 0.7085 % / 1.8369 % ||T1||/||T2|| : 6.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | -0.309606 | | 1 3 | 2 1 | 38 | | 0.791620 | | 1 3 | 3 1 | 39 | | 0.354307 | | 1 3 | 4 1 | 40 | | -0.235202 | | 1 3 | 6 1 | 42 | | -0.240589 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.033946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197438 Printed all double excitations greater than 0.031909 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= 0.346344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296625 8.071568 2 0.346345 9.424535 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.810954249038829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3919 % Double Excitation Contribution (+/-): 0.7198 % / 1.8883 % ||T1||/||T2|| : 6.1109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.822882 | | 1 3 | 2 1 | 38 | | 0.354508 | | 1 3 | 3 1 | 39 | | -0.293009 | | 1 3 | 4 1 | 40 | | -0.250672 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033314 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.034988 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1495 % Double Excitation Contribution (+/-): 0.9039 % / 1.9466 % ||T1||/||T2|| : 5.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.817518 | | 3 1 | 2 2 | 17 | | -0.491367 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.034515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033767 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296599 8.070882 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.860700094773193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4320 % Double Excitation Contribution (+/-): 0.7060 % / 1.8621 % ||T1||/||T2|| : 6.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.823031 | | 1 3 | 2 1 | 38 | | 0.354631 | | 1 3 | 3 1 | 39 | | -0.293004 | | 1 3 | 4 1 | 40 | | -0.250772 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032937 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.034682 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.449985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3681420355 10.0176543720 2 0.3696156531 10.0577535466 3 0.4499413751 12.2435276293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.789157530259075 @@ 4 2 -106.787683912662871 @@ 4 3 -106.707358190685696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5741 % Double Excitation Contribution : 7.4259 % ||T1||/||T2|| : 3.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.573785 | | 2 3 | 2 1 | 29 | | -0.330705 | | 3 2 | 1 1 | 13 | | 0.573785 | | 3 2 | 2 1 | 14 | | -0.330705 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013826 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013826 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015138 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015000 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015000 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015138 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015670 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022104 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033190 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037853 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027232 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027132 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028948 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011420 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020048 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019911 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.040579 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020560 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.022146 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017377 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017695 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016604 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043552 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045157 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042419 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018992 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026661 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029927 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019689 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011778 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012920 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016990 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025777 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023715 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025860 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016819 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015341 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011022 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013274 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014690 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011020 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011022 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013274 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014690 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011020 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028599 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047718 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050915 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049102 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016856 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027499 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015670 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040579 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020560 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022146 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017377 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017695 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047718 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050915 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049102 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022104 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033190 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037853 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019689 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011778 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012920 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016856 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027499 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.027132 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028948 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011420 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020048 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019911 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016604 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027232 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043552 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045157 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042419 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018992 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026661 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029927 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028599 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016990 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025777 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023715 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025860 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016819 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.010900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7743 % Double Excitation Contribution : 7.2257 % ||T1||/||T2|| : 3.5832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.576158 | | 2 3 | 2 1 | 29 | | -0.328492 | | 3 2 | 1 1 | 13 | | -0.576158 | | 3 2 | 2 1 | 14 | | 0.328492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013894 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013894 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015225 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015225 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015225 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015225 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015730 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022103 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033154 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037882 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.027218 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025880 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027984 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011133 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019622 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019534 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.040745 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020616 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022223 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017443 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017764 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016657 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043608 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.045296 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042577 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019080 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026811 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030119 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019509 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011657 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012818 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016609 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.025228 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023433 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025508 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016785 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015392 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011004 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013311 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014714 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017148 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011049 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011004 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013311 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014714 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017148 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011049 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.027218 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046913 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.050655 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048881 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.013305 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.025228 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015730 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040745 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020616 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022223 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017443 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017764 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046913 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050655 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048881 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022103 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033154 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037882 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019509 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011657 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012818 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013305 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025228 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025880 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027984 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011133 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019622 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019534 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016657 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027218 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043608 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045296 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042577 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019080 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026811 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030119 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027218 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016609 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025228 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023433 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025508 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016785 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.010752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6213 % Double Excitation Contribution : 7.3787 % ||T1||/||T2|| : 3.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.349158 | | 2 3 | 2 1 | 29 | | 0.557532 | | 3 2 | 1 1 | 13 | | 0.349163 | | 3 2 | 2 1 | 14 | | 0.557540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013396 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013396 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014751 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014501 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014501 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014751 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010922 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014456 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019519 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024542 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017341 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046942 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048442 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020301 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.033136 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035497 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015431 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011382 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015589 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011002 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027817 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012522 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.013444 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012942 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011782 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024787 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.029500 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024191 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012487 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015067 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019680 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.013698 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.036200 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019965 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.021715 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014594 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016404 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.016740 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.021827 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043741 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.040696 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042670 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017057 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027232 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027695 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015878 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014792 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018087 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028460 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.032869 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029112 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012490 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014259 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016376 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011091 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.024983 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046795 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.010922 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.027816 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012522 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.013444 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012942 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011781 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028459 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032869 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029112 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014455 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019519 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024542 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.013698 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.036199 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019964 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.021715 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.024982 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046795 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048441 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020300 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.033135 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035497 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015431 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011382 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015589 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017340 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012490 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014259 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016376 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014594 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016403 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.016739 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011002 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024787 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.029500 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024190 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012487 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015066 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019679 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018086 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011091 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.021826 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043741 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.040695 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042669 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017057 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027232 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027694 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015878 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.010866 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= 0.449941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368142 10.017653 2 0.369616 10.057752 3 0.449941 12.243525 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.707358274836409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5741 % Double Excitation Contribution : 7.4259 % ||T1||/||T2|| : 3.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.573785 | | 2 3 | 2 1 | 29 | | -0.330704 | | 3 2 | 1 1 | 13 | | 0.573785 | | 3 2 | 2 1 | 14 | | -0.330704 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013826 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013826 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015138 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015000 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015000 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015138 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015670 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022104 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033190 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037853 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027232 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.027132 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028947 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011420 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020048 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019911 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.040579 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020560 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.022146 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017377 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017695 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016604 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043552 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.045157 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042419 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018992 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026661 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029927 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019689 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011778 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012920 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016990 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025777 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023715 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025860 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016819 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015341 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011022 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013274 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014690 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011020 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011022 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013274 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014690 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011020 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028599 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047718 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050915 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049102 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016856 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027499 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015670 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040579 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020560 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022146 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017377 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017695 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047718 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050915 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049102 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022104 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033190 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037853 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019689 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011778 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012920 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016856 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027499 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.027132 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028947 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011420 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020048 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019911 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016604 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027232 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043552 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045157 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042419 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018992 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026661 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029927 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028599 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016990 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025777 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023715 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025860 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016819 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.010900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7743 % Double Excitation Contribution : 7.2257 % ||T1||/||T2|| : 3.5832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.576158 | | 2 3 | 2 1 | 29 | | -0.328492 | | 3 2 | 1 1 | 13 | | -0.576158 | | 3 2 | 2 1 | 14 | | 0.328492 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013894 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013894 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015225 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015225 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015225 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015225 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015730 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022103 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033154 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037882 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.027218 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025880 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027984 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011133 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019622 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019534 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.040745 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020616 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022223 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017443 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017764 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016657 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.043608 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.045296 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042577 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019080 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026811 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030119 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019509 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011657 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012818 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016609 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.025228 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023433 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025508 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016785 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015392 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011004 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013311 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014714 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017148 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011049 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011004 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013311 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014714 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017148 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011049 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.027218 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046913 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.050655 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048881 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.013305 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.025228 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015730 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.040745 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020616 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022223 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017443 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017764 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046913 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050655 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048881 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022103 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033154 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037882 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019509 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011657 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012818 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013305 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.025228 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025880 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027984 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011133 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019622 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019534 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016657 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027218 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043608 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.045296 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042577 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019080 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026811 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030119 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027218 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016609 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025228 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023433 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025508 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016785 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.192639 Printed all double excitations greater than 0.010752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6213 % Double Excitation Contribution : 7.3787 % ||T1||/||T2|| : 3.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.349158 | | 2 3 | 2 1 | 29 | | 0.557532 | | 3 2 | 1 1 | 13 | | 0.349163 | | 3 2 | 2 1 | 14 | | 0.557541 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013396 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013396 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014751 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014501 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014501 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014751 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010922 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014456 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.019519 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.024542 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017341 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.046942 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048442 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020301 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.033136 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.035497 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015431 | | 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.011382 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015589 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011002 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027817 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.012522 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.013444 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012942 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011782 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024787 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.029500 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024191 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012487 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015067 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019680 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.013698 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.036200 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.019965 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.021715 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014594 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016404 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.016740 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.021827 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043741 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.040696 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.042670 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017057 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027232 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027695 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015878 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014792 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018087 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028460 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.032869 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029112 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012490 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014259 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016376 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011091 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.024983 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046795 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.010922 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.027816 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.012522 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.013444 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012942 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011781 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028459 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032869 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029112 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014455 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.019519 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.024542 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.013698 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.036199 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.019964 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.021715 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.024982 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046795 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.046941 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048441 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020300 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.033135 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.035497 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015431 | | 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.011382 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015589 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017340 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012490 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014259 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016376 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014594 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016403 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.016739 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011002 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024787 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.029500 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024190 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012487 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015066 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019679 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018086 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011091 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.021826 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043741 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.040695 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.042670 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017057 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027232 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027694 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015878 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.010866 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= 0.369616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368124 10.017154 2 0.369587 10.056978 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.787712419909269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7250 % Double Excitation Contribution : 7.2750 % ||T1||/||T2|| : 3.5701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574381 | | 2 3 | 2 1 | 29 | | -0.330830 | | 3 2 | 1 1 | 13 | | 0.574381 | | 3 2 | 2 1 | 14 | | -0.330830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013823 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013823 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015132 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014991 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014991 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015132 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015176 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022025 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033070 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037827 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026618 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.026832 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028695 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011381 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019973 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019889 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039769 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020317 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021995 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017310 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017640 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016602 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042649 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.044407 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041818 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018898 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026529 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029898 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019335 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011658 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012839 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016767 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025410 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023395 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025589 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016735 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015323 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010949 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013199 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014644 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011039 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010949 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013199 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014644 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011039 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028056 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046914 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050241 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048560 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016658 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027158 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015176 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039769 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020317 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021995 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017310 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017640 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046914 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050241 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048560 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033070 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037827 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019335 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011658 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012839 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016658 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027158 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.026832 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028695 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011381 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019973 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019889 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016602 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026618 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042649 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044407 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041818 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018898 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026529 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029898 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028056 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016767 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025410 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023395 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025589 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016735 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192588 Printed all double excitations greater than 0.010789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9283 % Double Excitation Contribution : 7.0717 % ||T1||/||T2|| : 3.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.576767 | | 2 3 | 2 1 | 29 | | -0.328595 | | 3 2 | 1 1 | 13 | | -0.576767 | | 3 2 | 2 1 | 14 | | 0.328595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013891 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013891 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015219 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015219 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015219 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015219 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.015240 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022025 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.033031 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.037854 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.026590 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.025575 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.027723 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011096 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019545 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.019512 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.039942 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.020377 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.022074 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017376 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017712 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016658 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042684 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.044537 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.041958 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.018985 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026672 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030087 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019165 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011537 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012738 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.016375 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024841 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.023104 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025226 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.016701 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015371 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010931 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013236 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014666 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017146 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011066 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010931 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.013236 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014666 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017146 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011066 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.026590 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046071 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.049969 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048322 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.012988 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024841 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015240 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039942 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020377 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.022074 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017376 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017712 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046071 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.049969 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048322 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033031 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037854 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019165 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011537 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012738 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012988 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024841 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025575 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.027723 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011096 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019545 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019512 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016658 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026590 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042684 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044537 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041958 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018985 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026672 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030087 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026590 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016375 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024841 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023104 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025226 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016701 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192799 Printed all double excitations greater than 0.010637 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368121 10.017091 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.789178249264452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7250 % Double Excitation Contribution : 7.2750 % ||T1||/||T2|| : 3.5701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574381 | | 2 3 | 2 1 | 29 | | -0.330830 | | 3 2 | 1 1 | 13 | | 0.574381 | | 3 2 | 2 1 | 14 | | -0.330830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013823 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013823 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015132 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014991 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014991 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015132 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.015176 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022025 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033070 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.037827 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026618 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.026832 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028695 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011381 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019973 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.019889 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039769 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020317 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.021995 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017310 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017640 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016602 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042649 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.044407 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.041818 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.018898 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026529 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029898 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019335 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.011658 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012839 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016767 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025410 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.023395 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025589 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.016735 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015323 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010949 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013199 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014644 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017089 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011039 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010949 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013199 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014644 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017089 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011039 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.028056 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046914 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.050241 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048560 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016658 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027158 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.015176 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.039769 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020317 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.021995 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017310 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017640 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046914 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.050241 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048560 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022025 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033070 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.037827 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019335 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.011658 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012839 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016658 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027158 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.026832 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028695 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011381 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019973 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.019889 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016602 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026618 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042649 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.044407 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.041818 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.018898 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.026529 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029898 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.028056 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016767 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025410 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.023395 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025589 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.016735 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192588 Printed all double excitations greater than 0.010789 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.447620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3650222542 9.9327608054 2 0.3692324515 10.0473260994 3 0.4479221165 12.1885808087 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.792277311522170 @@ 4 2 -106.788067114306926 @@ 4 3 -106.709377449248890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6164 % Double Excitation Contribution (+/-): 0.5822 % / 1.8014 % ||T1||/||T2|| : 6.3995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574924 | | 2 3 | 2 1 | 29 | | -0.352113 | | 3 2 | 1 1 | 13 | | 0.574923 | | 3 2 | 2 1 | 14 | | -0.352113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006914 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006914 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007473 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007583 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007583 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007473 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007288 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007808 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011031 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016587 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018958 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012023 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013845 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014860 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010575 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010650 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018340 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020243 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009518 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010279 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009998 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011087 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007180 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008674 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007359 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008851 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007375 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008326 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012889 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020711 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018377 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022065 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017100 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020807 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008290 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009433 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011078 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013242 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012515 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014930 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009324 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010421 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006260 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006222 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006869 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011534 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007899 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011581 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008809 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012914 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007373 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008718 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006804 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008115 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006623 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006208 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007332 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008545 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006623 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006208 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007332 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008545 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013478 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023279 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025175 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024341 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007051 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013319 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007288 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007808 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.018340 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020243 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009518 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010279 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009998 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011087 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007180 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008674 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007359 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008851 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023279 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025175 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024342 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011031 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016587 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018958 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009324 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010421 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006260 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006222 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006869 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007051 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013319 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013845 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014860 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010575 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010650 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007375 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008326 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012023 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020711 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022065 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020807 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009433 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013242 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014930 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013478 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012889 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011534 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011581 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012914 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008718 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008115 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018377 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007899 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017100 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008809 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008290 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011078 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007373 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012515 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.006176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4959 % Double Excitation Contribution (+/-): 0.6169 % / 1.8872 % ||T1||/||T2|| : 6.2397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.589236 | | 2 3 | 2 1 | 29 | | 0.338142 | | 3 2 | 1 1 | 13 | | 0.589240 | | 3 2 | 2 1 | 14 | | -0.338145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007113 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007113 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007695 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007695 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007694 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007501 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008040 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011370 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017087 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019501 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012441 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013871 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014744 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010334 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010312 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018860 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020825 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009779 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010547 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010245 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011367 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007384 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008917 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007560 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009083 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007553 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008522 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013753 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021381 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019368 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022744 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017998 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021381 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008775 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009680 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011631 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013539 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013065 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015259 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008938 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010028 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006609 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011312 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008001 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011200 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009012 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012576 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007560 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008358 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006789 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007656 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006807 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006387 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007537 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008766 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006807 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006387 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007537 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008766 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014629 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024455 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026143 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025220 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008515 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013916 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007501 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008040 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018859 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020824 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009779 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010547 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010245 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011367 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007384 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008917 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007560 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009083 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024455 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026143 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025220 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011370 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017087 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019501 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008938 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010028 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006609 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008515 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013916 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013871 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014744 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010334 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010311 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007552 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008522 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012441 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021381 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022743 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021381 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009680 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013539 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015259 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014628 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013752 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011312 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011200 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012576 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008358 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007656 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019367 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.008001 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017997 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009012 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008775 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011630 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007560 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013065 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.006330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4227 % Double Excitation Contribution (+/-): 0.7085 % / 1.8687 % ||T1||/||T2|| : 6.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.378399 | | 2 3 | 2 1 | 29 | | 0.554899 | | 3 2 | 1 1 | 13 | | 0.378510 | | 3 2 | 2 1 | 14 | | 0.555082 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006649 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006647 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007159 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007340 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007337 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007157 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007812 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010679 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013247 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008485 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023238 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023270 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010092 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016326 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017678 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007092 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013784 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014995 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006813 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006538 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007299 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006935 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024245 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015157 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014708 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016034 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014832 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013843 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006766 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007013 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008369 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008948 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010652 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006793 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.016128 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017959 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008892 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009912 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009711 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010789 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007264 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006694 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008159 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007336 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008334 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012795 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018409 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018082 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020033 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012937 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019965 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007592 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008424 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010949 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013254 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011415 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013734 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009358 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016347 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017812 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016201 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007039 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008136 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013424 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021314 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013779 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014990 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006811 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006536 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007296 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006933 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016342 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017808 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016197 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007809 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010676 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013243 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006791 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.016123 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017953 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008888 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009908 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009708 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010785 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013419 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021306 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023230 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023262 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010089 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016321 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017672 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007090 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008483 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007037 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008134 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007262 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006692 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008157 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007334 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008331 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015153 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016029 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013839 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006764 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008366 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010649 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009354 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024238 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012791 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018403 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020026 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019958 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008421 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013250 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013729 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014704 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018075 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014828 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012932 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007589 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007011 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010945 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008946 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.006422 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= 0.447922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365025 9.932828 2 0.369235 10.047394 3 0.447925 12.188651 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.709374863812357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6164 % Double Excitation Contribution (+/-): 0.5822 % / 1.8014 % ||T1||/||T2|| : 6.3995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.574922 | | 2 3 | 2 1 | 29 | | -0.352116 | | 3 2 | 1 1 | 13 | | 0.574921 | | 3 2 | 2 1 | 14 | | -0.352116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006914 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006914 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007473 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007582 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007583 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007473 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007288 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007808 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011031 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016587 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018958 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012023 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013845 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014860 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010576 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010650 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018340 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020243 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009517 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010279 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009998 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011087 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007180 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008674 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007359 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008851 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007375 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008326 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012889 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020711 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018377 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022065 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017099 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020807 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008290 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009433 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011078 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013242 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012515 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014930 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009325 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010421 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006260 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006222 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006869 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011534 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007899 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011581 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008809 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012914 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007373 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008718 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006804 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008115 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006623 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006208 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007332 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008545 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006623 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006208 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007332 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008545 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013478 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023279 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025175 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024341 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007051 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013319 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007288 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007808 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.018340 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020243 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009518 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010279 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009998 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011087 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007180 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008674 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007359 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008851 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023279 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025175 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024341 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011031 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016587 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018958 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009325 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010421 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006260 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006222 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006869 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007051 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013319 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013845 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014860 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010576 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010650 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007375 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008326 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012023 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020711 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022065 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020807 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009433 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013242 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014930 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013478 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012889 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011534 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011581 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012914 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008718 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008115 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018377 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007899 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017099 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008809 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008290 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011078 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007373 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012515 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.197602 Printed all double excitations greater than 0.006176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4959 % Double Excitation Contribution (+/-): 0.6169 % / 1.8872 % ||T1||/||T2|| : 6.2397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.589236 | | 2 3 | 2 1 | 29 | | 0.338142 | | 3 2 | 1 1 | 13 | | 0.589240 | | 3 2 | 2 1 | 14 | | -0.338145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007113 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007113 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007695 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007695 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007694 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007694 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007501 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008040 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011370 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017087 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019501 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012441 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013871 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014744 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010334 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010312 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018860 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020825 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009779 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010547 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010245 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011367 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007384 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008917 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007560 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009083 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007553 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008522 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013753 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021381 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019368 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022744 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017998 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021381 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008775 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009680 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011631 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013539 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013065 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015259 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008938 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010028 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006609 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011312 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008001 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011200 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009012 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012576 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007560 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008358 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006789 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007656 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006807 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006387 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007537 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008766 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006807 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006387 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007537 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008766 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014629 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024455 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.026143 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025220 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008515 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013916 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007501 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008040 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018859 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020824 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009779 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010547 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010245 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011367 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007384 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008917 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007560 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009083 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024455 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.026143 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025220 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011370 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017087 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019501 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008938 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010028 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006609 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008515 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013916 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013871 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014744 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010334 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010311 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007552 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008522 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012441 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021381 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022743 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021381 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009680 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013539 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015259 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014628 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013752 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011312 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011200 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012576 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008358 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007656 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.019367 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.008001 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017997 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009012 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008775 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011630 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007560 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013065 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.006330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4227 % Double Excitation Contribution (+/-): 0.7085 % / 1.8687 % ||T1||/||T2|| : 6.1482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.378402 | | 2 3 | 2 1 | 29 | | 0.554897 | | 3 2 | 1 1 | 13 | | 0.378513 | | 3 2 | 2 1 | 14 | | 0.555080 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006649 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006647 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007159 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007339 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007337 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007157 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007812 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010679 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013247 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008485 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.023238 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023270 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010092 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016326 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017678 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007092 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013784 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014995 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006813 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006538 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007299 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006935 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.024245 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015158 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014708 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016034 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014832 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013843 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006766 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007013 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008369 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008948 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010652 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006793 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.016128 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017959 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008892 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009912 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009711 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010789 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007264 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006694 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008159 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007336 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008334 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012795 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018409 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018082 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.020032 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.012936 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.019964 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007592 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008424 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010949 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013254 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011415 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013733 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009358 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016347 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017813 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016202 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007039 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008136 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013424 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021313 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013779 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014990 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006811 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006536 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007297 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006933 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016342 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017808 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016197 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007809 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010677 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013243 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006791 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.016123 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017953 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008888 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009908 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009708 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010785 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013419 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021306 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.023230 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023262 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010089 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016320 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017672 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007090 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008483 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007037 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008133 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007262 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006692 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008157 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007334 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008331 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015153 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016029 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013839 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006764 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008366 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010649 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009355 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.024238 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012791 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018403 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.020026 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.019958 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008421 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013250 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013729 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014704 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018075 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014828 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.012932 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007589 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007011 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010945 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008946 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.006422 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= 0.369235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364963 9.931156 2 0.369199 10.046427 Converged root to diff. 0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.788100140337349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6709 % Double Excitation Contribution (+/-): 0.5671 % / 1.7620 % ||T1||/||T2|| : 6.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.575162 | | 2 3 | 2 1 | 29 | | -0.352130 | | 3 2 | 1 1 | 13 | | 0.575162 | | 3 2 | 2 1 | 14 | | -0.352130 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006909 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006909 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007464 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007575 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007575 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007464 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007029 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007568 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010988 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016520 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018935 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011668 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013680 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014718 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010535 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010636 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017925 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019847 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009390 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010161 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009918 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011010 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007143 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008637 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007332 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008821 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007371 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008323 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012558 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020241 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018006 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021689 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016801 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020500 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008234 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009383 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011004 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013170 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012493 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014908 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009139 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010244 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006201 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006180 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006828 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011313 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007757 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011412 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008685 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012766 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007327 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008674 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006790 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008104 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006585 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006181 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007307 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008542 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006585 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006181 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007307 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008542 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013165 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022855 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024830 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024060 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006885 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013109 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007029 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007568 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017925 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019847 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009390 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010161 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009918 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011010 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007143 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008637 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007332 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008821 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022855 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024830 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024060 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010988 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016520 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018935 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009139 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010244 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006201 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006180 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006828 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006885 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013109 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013680 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014718 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010535 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010636 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007371 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008323 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011668 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020241 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021689 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020500 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009383 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013170 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014908 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013165 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012558 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011313 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011412 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012766 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008674 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008104 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018006 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007757 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016801 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008685 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008234 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011004 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007327 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012493 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197657 Printed all double excitations greater than 0.006105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5528 % Double Excitation Contribution (+/-): 0.6007 % / 1.8466 % ||T1||/||T2|| : 6.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.589518 | | 2 3 | 2 1 | 29 | | 0.338105 | | 3 2 | 1 1 | 13 | | 0.589517 | | 3 2 | 2 1 | 14 | | -0.338104 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007108 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007108 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007686 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007686 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007686 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007686 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007237 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007792 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011324 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017016 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.019474 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012084 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013711 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014605 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010290 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010294 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.018434 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020414 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009646 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010425 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010162 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011287 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007345 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008878 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007531 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009052 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007547 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008519 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013402 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020903 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.018983 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.022360 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017683 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021065 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008716 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009629 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011550 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013464 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013038 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015236 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008755 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009851 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006567 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011109 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007855 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011039 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008888 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012438 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007511 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008313 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006772 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007645 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006767 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.006357 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007510 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008761 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006767 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006357 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007510 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008761 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014350 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024033 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.025786 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024929 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008404 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013731 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.007237 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007792 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.018434 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020414 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009646 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010425 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010162 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011287 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007345 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008878 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007531 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009052 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024033 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.025786 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024929 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011324 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017016 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.019475 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008755 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009851 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006567 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008404 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013731 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013711 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014605 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010290 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.010294 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007547 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.008519 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012084 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.020903 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022360 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021065 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009629 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013464 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.015236 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.014350 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013402 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011109 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011039 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012438 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008313 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.007645 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.018983 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.007855 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017683 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008888 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008716 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011550 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007511 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013038 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.006772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.006257 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364973 9.931417 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.792326698532392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6739 % Double Excitation Contribution (+/-): 0.5663 % / 1.7598 % ||T1||/||T2|| : 6.4800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.575159 | | 2 3 | 2 1 | 29 | | -0.352148 | | 3 2 | 1 1 | 13 | | 0.575159 | | 3 2 | 2 1 | 14 | | -0.352148 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006908 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006908 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007463 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007574 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007463 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.007020 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007557 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010984 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016516 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018930 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011653 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013673 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014711 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010533 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010634 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017906 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.019825 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009381 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010150 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009911 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011003 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007141 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008634 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007328 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008817 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007367 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008318 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012543 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020218 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017987 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021667 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016788 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020486 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008230 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009379 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011001 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013168 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012489 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014904 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009132 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010237 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.006196 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006176 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006824 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007750 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011404 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008676 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012758 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007324 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008672 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006787 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008101 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006580 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006177 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007303 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008538 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006580 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006177 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007303 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008538 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013147 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022833 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024810 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024046 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006877 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013099 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007020 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.007557 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017906 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019825 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009381 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010150 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009911 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011003 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007141 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008634 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007328 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008817 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022833 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024810 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024046 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010984 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016516 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018930 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009132 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010237 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.006196 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006176 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006824 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006877 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013099 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013673 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014711 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010533 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010634 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007367 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008318 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011653 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020218 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021667 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020486 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009379 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013168 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014904 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013147 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012543 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.011404 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012758 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008672 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008101 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017987 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007750 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016788 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008676 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008230 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011001 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007324 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012489 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.006101 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8786287891 Total MP2 energy: -107.1507939878 Total CC2 energy: -107.1540436959 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2425190 | 6.59928 | 53226.771 | 92.78 | | ^1A1 | 2 | 0.3237450 | 8.80955 | 71053.805 | 92.76 | | ^1A1 | 3 | 0.3415799 | 9.29486 | 74968.118 | 93.39 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2417496 | 6.57834 | 53057.898 | 97.14 | | ^3A1 | 2 | 0.3210839 | 8.73714 | 70469.761 | 97.15 | | ^3A1 | 3 | 0.3351083 | 9.11876 | 73547.765 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2722876 | 7.40932 | 59760.225 | 93.06 | | ^1B1 | 2 | 0.3133731 | 8.52732 | 68777.450 | 92.75 | | ^1B1 | 3 | 0.3534096 | 9.61677 | 77564.450 | 93.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2710792 | 7.37644 | 59495.010 | 97.57 | | ^3B1 | 2 | 0.3122400 | 8.49648 | 68528.766 | 97.17 | | ^3B1 | 3 | 0.3512741 | 9.55865 | 77095.754 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2722876 | 7.40932 | 59760.225 | 93.06 | | ^1B2 | 2 | 0.3133731 | 8.52732 | 68777.450 | 92.75 | | ^1B2 | 3 | 0.3534096 | 9.61677 | 77564.450 | 93.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2710792 | 7.37644 | 59495.010 | 97.57 | | ^3B2 | 2 | 0.3122400 | 8.49648 | 68528.766 | 97.17 | | ^3B2 | 3 | 0.3512741 | 9.55865 | 77095.754 | 97.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3415798 | 9.29486 | 74968.102 | 93.10 | | ^1A2 | 2 | 0.3428239 | 9.32871 | 75241.146 | 93.31 | | ^1A2 | 3 | 0.4204436 | 11.44085 | 92276.705 | 93.03 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3395226 | 9.23888 | 74516.605 | 97.63 | | ^3A2 | 2 | 0.3425104 | 9.32018 | 75172.350 | 97.51 | | ^3A2 | 3 | 0.4185349 | 11.38891 | 91857.793 | 97.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9115246800 2 ^1A1 -106.8302987348 3 ^1A1 -106.8124638150 1 ^3A1 -106.9122941220 2 ^3A1 -106.8329598370 3 ^3A1 -106.8189354177 1 ^1B1 -106.8817560721 2 ^1B1 -106.8406705726 3 ^1B1 -106.8006340529 1 ^3B1 -106.8829644841 2 ^3B1 -106.8418036599 3 ^3B1 -106.8027695902 1 ^1B2 -106.8817560721 2 ^1B2 -106.8406705726 3 ^1B2 -106.8006340529 1 ^3B2 -106.8829644841 2 ^3B2 -106.8418036599 3 ^3B2 -106.8027695902 1 ^1A2 -106.8124638848 2 ^1A2 -106.8112198068 3 ^1A2 -106.7336000888 1 ^3A2 -106.8145210594 2 ^3A2 -106.8115332654 3 ^3A2 -106.7355087919 Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1540436959 Total CCSD energy: -107.1494495597 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2797700 | 7.61293 | 61402.423 | 95.50 | | ^1A1 | 2 | 0.3624744 | 9.86343 | 79553.924 | 95.60 | | ^1A1 | 3 | 0.3678844 | 10.01064 | 80741.286 | 95.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776889 | 7.55630 | 60945.658 | 98.39 | | ^3A1 | 2 | 0.3557879 | 9.68148 | 78086.428 | 98.63 | | ^3A1 | 3 | 0.3594965 | 9.78240 | 78900.364 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2999667 | 8.16251 | 65835.090 | 95.37 | | ^1B1 | 2 | 0.3498090 | 9.51879 | 76774.209 | 95.57 | | ^1B1 | 3 | 0.3820531 | 10.39619 | 83850.956 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2963748 | 8.06477 | 65046.740 | 98.52 | | ^3B1 | 2 | 0.3475473 | 9.45724 | 76277.822 | 98.47 | | ^3B1 | 3 | 0.3789748 | 10.31243 | 83175.352 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2999667 | 8.16251 | 65835.090 | 95.37 | | ^1B2 | 2 | 0.3498090 | 9.51879 | 76774.209 | 95.57 | | ^1B2 | 3 | 0.3820531 | 10.39619 | 83850.956 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2963748 | 8.06477 | 65046.740 | 98.52 | | ^3B2 | 2 | 0.3475473 | 9.45724 | 76277.822 | 98.47 | | ^3B2 | 3 | 0.3789748 | 10.31243 | 83175.352 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3678822 | 10.01058 | 80740.811 | 95.41 | | ^1A2 | 2 | 0.3692929 | 10.04897 | 81050.423 | 95.63 | | ^1A2 | 3 | 0.4499854 | 12.24472 | 98760.369 | 95.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3640518 | 9.90635 | 79900.127 | 98.62 | | ^3A2 | 2 | 0.3687515 | 10.03424 | 80931.605 | 98.54 | | ^3A2 | 3 | 0.4476203 | 12.18037 | 98241.294 | 98.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8696795327 2 ^1A1 -106.7869752071 3 ^1A1 -106.7815651866 1 ^3A1 -106.8717607091 2 ^3A1 -106.7936616126 3 ^3A1 -106.7899530466 1 ^1B1 -106.8494828173 2 ^1B1 -106.7996405220 3 ^1B1 -106.7673964914 1 ^3B1 -106.8530748035 2 ^3B1 -106.8019022282 3 ^3B1 -106.7704747685 1 ^1B2 -106.8494828173 2 ^1B2 -106.7996405220 3 ^1B2 -106.7673964914 1 ^3B2 -106.8530748035 2 ^3B2 -106.8019022282 3 ^3B2 -106.7704747685 1 ^1A2 -106.7815673512 2 ^1A2 -106.7801566556 3 ^1A2 -106.6994642063 1 ^3A2 -106.7853977921 2 ^3A2 -106.7806980321 3 ^3A2 -106.7018292826 Total SCF energy: -106.8786287891 Total RSTAR energy: -107.1494495597 Total CC3 energy: -107.1572995658 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2769948 | 7.53741 | 60793.341 | 92.02 | | ^1A1 | 2 | 0.3606755 | 9.81448 | 79159.122 | 92.21 | | ^1A1 | 3 | 0.3681255 | 10.01721 | 80794.214 | 93.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2754020 | 7.49407 | 60443.756 | 96.88 | | ^3A1 | 2 | 0.3561873 | 9.69235 | 78174.075 | 97.26 | | ^3A1 | 3 | 0.3598369 | 9.79166 | 78975.076 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2991868 | 8.14129 | 65663.905 | 92.44 | | ^1B1 | 2 | 0.3481683 | 9.47414 | 76414.119 | 92.28 | | ^1B1 | 3 | 0.3822743 | 10.40221 | 83899.514 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2965995 | 8.07088 | 65096.059 | 97.43 | | ^3B1 | 2 | 0.3463453 | 9.42454 | 76014.010 | 97.15 | | ^3B1 | 3 | 0.3795741 | 10.32874 | 83306.890 | 97.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2991868 | 8.14129 | 65663.905 | 92.44 | | ^1B2 | 2 | 0.3481683 | 9.47414 | 76414.119 | 92.28 | | ^1B2 | 3 | 0.3822743 | 10.40221 | 83899.514 | 92.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2965995 | 8.07088 | 65096.059 | 97.43 | | ^3B2 | 2 | 0.3463453 | 9.42454 | 76014.010 | 97.15 | | ^3B2 | 3 | 0.3795741 | 10.32874 | 83306.890 | 97.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3681213 | 10.01709 | 80793.289 | 92.72 | | ^1A2 | 2 | 0.3695871 | 10.05698 | 81115.002 | 92.93 | | ^1A2 | 3 | 0.4499413 | 12.24353 | 98750.698 | 92.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3649729 | 9.93142 | 80102.285 | 97.67 | | ^3A2 | 2 | 0.3691994 | 10.04643 | 81029.907 | 97.55 | | ^3A2 | 3 | 0.4479247 | 12.18865 | 98308.108 | 97.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8803047219 2 ^1A1 -106.7966240634 3 ^1A1 -106.7891740354 1 ^3A1 -106.8818975471 2 ^3A1 -106.8011122684 3 ^3A1 -106.7974626415 1 ^1B1 -106.8581127988 2 ^1B1 -106.8091312205 3 ^1B1 -106.7750252501 1 ^3B1 -106.8607000948 2 ^3B1 -106.8109542490 3 ^3B1 -106.7777254429 1 ^1B2 -106.8581127988 2 ^1B2 -106.8091312205 3 ^1B2 -106.7750252501 1 ^3B2 -106.8607000948 2 ^3B2 -106.8109542490 3 ^3B2 -106.7777254429 1 ^1A2 -106.7891782493 2 ^1A2 -106.7877124199 3 ^1A2 -106.7073582748 1 ^3A2 -106.7923266985 2 ^3A2 -106.7881001403 3 ^3A2 -106.7093748638 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 5698.060 696.124 Date and time (Linux) : Wed Oct 9 17:24:19 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 35 minutes 0 seconds Total wall time used in DALTON: 11 minutes 36 seconds Date and time (Linux) : Wed Oct 9 17:24:19 2019 Host name : nazare066.cluster